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Zoxazolamine

CAS：61-80-3
MW:168.58
MF：C7H5ClN2O

Zoxazolamine is a centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data

1. Names and Identifiers

1.1 Name: Zoxazolamine

1.2 Synonyms: 2-AMINO-5-CHLOROBENZOXAZOLE; 2-Amino-5-chlorobenzoxazoleZoxazolamine; 2-Benzoxazolamine, 5-chloro-; 5-Chloro-1,3-benzoxazol-2-amine; 5-Chloro-2-aminobenzoxazole; 5-Chloro-2-benzoxazolamine; 5-Chlorobenzo[d]oxazol-2-amine; 5-Chlorobenzoxazol-2-amine; 5-Chlorobenzoxazol-2-ylamine; Benzoxazole, 2-amino-5-chloro-; Deflexol; Flexilon; Flexin; McN-485; NSC 24995; TIMTEC-BB SBB003874; usafma-12; Zoxamin; ZOXAZOLAMINE; Zoxine;

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1.3 CAS No.: 61-80-3

1.4 CID: 6103

1.5 EINECS: 200-519-4

1.6 Molecular Formula: C7H5ClN2O

1.7 Inchi: InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)

1.8 InChkey: YGCODSQDUUUKIV-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=C1Cl)N=C(O2)N

1.10 Isomers Smiles: C1=CC2=C(C=C1Cl)N=C(O2)N

2. Properties

2.1 Appearance: Light brown to yellow-brown Powder

2.2 Chemical Properties: LIGHT BROWN TO YELLOW-BROWN POWDER

2.3 Color/Form: Light brown to yellow-brown

2.4 pKa: 0.73±0.10(Predicted)

2.5 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Description

Zoxazolamine is widely used for a pharmacologic test that serves as a convenient indicator of changes in cytochrome P-450 activity in rodents.

Zoxazolamine is a benzoxazole.|A uricosuric and muscle relaxant. Zoxazolamine acts centrally as a muscle relaxant, but the mechanism of its action is not understood.

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3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 25 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (96%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (96%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (96%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501

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3.3 Usage: Zoxazolamine is a centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.

4. Safety and Handling

4.1 Safety

Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion. Human systemic effects by ingestion: muscle rigidity. When heated to decomposition it yields toxic fumes of Cl⁻ and NO_x.

Hazard Codes: Xn
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.

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4.2 Specification: 2-Amino-5-chlorobenzoxazole (CAS.61-80-3) also can be called Zoxazolamine ; Benzoxazole, 2-amino-5-chloro- and; 2-Benzoxazolamine, 5-chloro- (9CI) .

4.3 Toxicity: Oral-rat LD50:782 mg/kg; Oral-Mouse LD50:540 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H332 Harmful if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

IR : KBr disc

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

61-80-3Total: 9 Synthesis Route

106-48-9 191 Suppliers

61-80-3 36 Suppliers

635-93-8 126 Suppliers

39900-62-4 2 Suppliers

61-80-3 36 Suppliers

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8. Precursor and Product

precursor:

89793-06-6

7758-99-8

3621-81-6

13589-72-5

635-93-8

506-68-3

21524-25-4

95-85-2

106-48-9

17200-29-2

product:

64037-19-0

64037-23-6

64037-12-3

5790-90-9

64037-08-7

17200-29-2

5285-41-6

9. Computed Properties

Molecular Weight：168.58g/mol
Molecular Formula：C₇H₅ClN₂O
Compound Is Canonicalized：True
XLogP3-AA：168.0090405
Monoisotopic Mass：168.0090405
Complexity：155
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：52
Heavy Atom Count：：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBjIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQAAAACA6BliAx1rJIFECoAaRydASCiCkvZyAImCG3btmOJrLFt7uNMShkxBNY6aeYSAAAACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

10.Other Information

Collision Cross Section: 129.7 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Storage features: Warehouse ventilated, low temperature and dry

Mesh: Gout suppressants that act directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma. (See all compounds classified as Uricosuric Agents.)|A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358) (See all compounds classified as Muscle Relaxants, Central.)

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