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5-Methyl-1H-pyrazole-3-carboxylic acid

CAS：402-61-9
MW:126.11334
MF：C5H6N2O2

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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: 5-Methyl-1H-pyrazole-3-carboxylic acid

1.2 Synonyms: 1H-Pyrazole-3-carboxylic acid, 5-methyl-; 3-Carboxy-5-methyl-1H-pyrazole; 3-Carboxy-5-methylpyrazole; 3-Methyl-1H-pyrazole-5-carboxylic acid; 3-Methylpyrazole-5-carboxylic acid; 5-Carboxy-3-methylpyrazole; 5-Methyl-1H-pyrazole-3-ca...; 5-METHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID; 5-Methyl-3-carboxypyrazole; 5-METHYLPYRAZOLE-3-CARBOXYLIC ACID; AS 057278; AS057278 5-Methylpyrazole-3-carboxylic acid MPC; IFLAB-BB F0917-7550; IFLAB-BB F2120-0002; MFCD00462235; Pyrazole-3(or 5)-carboxylic acid, 5(or 3)-methyl-; Pyrazole-3-carboxylic acid, 5-methyl-; U 19425; U-19425;

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1.3 CAS No.: 402-61-9

1.4 CID: 9822

1.5 EINECS: 206-953-0

1.6 Molecular Formula: C5H6N2O2

1.7 Inchi: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)

1.8 InChkey: WSMQKESQZFQMFW-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC(=NN1)C(=O)O

1.10 Isomers Smiles: CC1=CC(=NN1)C(=O)O

2. Properties

2.1 Solubility: Soluble in dimethyl sulfoxide.

2.2 Appearance: White to Yellow to Orange powder to crystal

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White to light yellow solid

2.5 Color/Form: Pale-yellow to Yellow-brown Solid

2.6 pKa: 15.36±0.10(Predicted)

2.7 Water Solubility: Soluble in dimethyl sulfoxide.

3. Use and Manufacturing

3.1 Definition: ChEBI: A memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. 5-Methyl-1H-pyrazole-3-carboxylic acid Preparation Products And Raw materials Raw materials

3.2 Description

White to light yellow solid

5-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 5 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.

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4. Safety and Handling

4.1 Safety: Hazard Codes: Xi
WGK Germany: 3
RTECS: UQ6407500
Hazard Note: Irritant
HazardClass: IRRITANT

4.2 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	> 1gm/kg (1000mg/kg)		Farmakologiya i Toksikologiya Vol. 27, Pg. 295, 1964.

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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+H312+H332 Harmful if swallowed, in contact with skin or if inhaled 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/... 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

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

402-61-9Total: 11 Synthesis Route

67-51-6 204 Suppliers

402-61-9 69 Suppliers

123-54-6 167 Suppliers

402-61-9 69 Suppliers

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8. Precursor and Product

precursor:

3405-77-4

3273-44-7

57245-91-7

4027-57-0

10010-93-2

5699-58-1

123-54-6

4426-72-6

541-98-0

67-51-6

product:

40535-14-6

32258-58-5

99012-45-0

4027-57-0

25016-17-5

82231-52-5

5334-38-3

28668-07-7

1044586-68-6

4027-56-9

9. Computed Properties

Molecular Weight：126.11334g/mol
Molecular Formula：C₅H₆N₂O₂
Compound Is Canonicalized：True
Exact Mass：0.5
XLogP3-AA：126.042927438
Monoisotopic Mass：126.042927438
Complexity：126
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：66
Heavy Atom Count：：9
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：AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYCAAACAiBlgAyiJBjAgCqASTySASQBAAmAgAQOSGwbFgCJhIAxdAA1QBkWAEIWYKsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.