Encyclopedia / Dyestuff Intermediates / Cardiovascular Agents / Pharmaceutical Intermediates

2-Amino-1,3,4-thiadiazole

CAS：4005-51-0
MW:101.127
MF：C2H3N3S

A thiadiazole derivative with fungacidal properties. An antitumor agent.

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

1. Names and Identifiers

1.1 Name: 2-Amino-1,3,4-thiadiazole

1.2 Synonyms: 1,3,4-Thiadiazol-2-amine; 1,3,4-Thiadiazol-2-ylamine; 1,3,4-Thiadiazole, 2-amino-; 1,3,4-Thiadiazole-2-Amine; 2-Amine-1,3,4-thiadiazole; 2-Amino-1-thia-3,4-diazole; 2-Aminothiadiazole; 5-AMino-1,3,4-thiadiazole; 5-nitro-1,3,4-thiadiazol-2-aMine; Aminothiadiazole; NSC 4728; TF 128;

1.3 CAS No.: 4005-51-0

1.4 CID: 19909

1.5 EINECS: 223-657-7

1.6 Molecular Formula: C2H3N3S

1.7 Inchi: InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)

1.8 InChkey: QUKGLNCXGVWCJX-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=NN=C(S1)N

1.10 Isomers Smiles: C1=NN=C(S1)N

2. Properties

2.1 Solubility: water: soluble25mg/mL, clear, colorless

2.2 Appearance: White to light yellow Crystals or Crystalline Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powde

2.5 Color/Form: White to light yellow

2.6 pKa: pKa 3.2 (Uncertain)

2.7 Water Solubility: It is soluble in water, hot methanol- very faint turbidity.

2.8 Stability: Bulk: A sample stored for four weeks at 60 ° C showed no decomposition (UV,TLC). Solution: A solution (10 mg/mL) showed no decomposition after twenty -four hours at room temperature (UV,TLC).

2.9 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Description

white to light yellow crystal powde

Aminothiadiazole is a synthetic derivative of nicotinamide adenine dinucleotide (NAD). Aminothiadiazole competitively inhibits inosine 5-monophosphate dehydrogenase, thereby disrupting the regulation of cell proliferation and differentiation in a number of cells. This agent is also a selective human adenosine A3 receptor antagonist. (NCI04)

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3.2 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H301 (11.11%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (88.89%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (92.59%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (92.59%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (85.19%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H341 (11.11%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H361 (11.11%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

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
P201, P202, P261, P264, P270, P271, P280, P281, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501

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3.3 Usage: A thiadiazole derivative with fungacidal properties. An antitumor agent.

4. Safety and Handling

4.1 Safety Profile: Poison by subcutaneous andintraperitoneal routes. An experimental teratogen. Otherexperimental reproductive effects. When heated todecomposition it emits very toxic fumes of NOx and SOx. 2-Amino-1,3,4-thiadiazoleSupplier

4.2 Safety: Hazard Codes:Xn,Xi
Risk Statements:68-63-36/37/38-20/21/22-22
68:Possible risk of irreversible effects
63:Possible risk of harm to the unborn child
36/37/38:Irritating to eyes, respiratory system and skin
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
22:Harmful if swallowed
Safety Statements:36/37/39-26-36
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
RIDADR:2811
HazardClass:6.1
PackingGroup:III
Hazard Note:Harmful

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4.3 Specification: white to light yellow crystal powde
Safety Statements:36/37/39-26-36
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing

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4.4 Toxicity: Peritoneal-rat LD50: 200 mg/kg; peritoneal-mouse LD50: 6500 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

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 H315 Causes skin irritation H319 Causes serious eye irritation 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/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
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

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

4005-51-0Total: 1 Synthesis Route

79-19-6 222 Suppliers

122-51-0 211 Suppliers

4005-51-0 123 Suppliers

26907-35-7 1 Suppliers

8. Precursor and Product

precursor:

79-19-6

122-51-0

product:

56406-86-1

55981-29-8

37566-39-5

1606-77-5

52819-57-5

5393-55-5

18686-82-3

58326-37-7

26907-35-7

9. Computed Properties

Molecular Weight：101.127g/mol
Molecular Formula：C₂H₃N₃S
Compound Is Canonicalized：True
XLogP3-AA：101.00476828
Monoisotopic Mass：101.00476828
Complexity：48.1
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：80
Heavy Atom Count：：6
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：AAADcQBDAABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAFAQYAAAAAAAAAASFEABAAAgmAAABIAAQAAJAgAEEAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==