CAS 40704-11-8 5-methyl-1H-pyrazole-4-carboxylic acid (HCID 557600)

Overview

3-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 respectively. It has a role as a metabolite. It is a monocarboxylic acid and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

Names & identifiers

Preferred name: 5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-methyl-1H-pyrazole-4-carboxylic acid
English name: 3-Methyl-1H-pyrazole-4-carboxylic acid
Molecular formula: C5H6N2O2
Molecular weight: 126.11

Names & synonyms

5-methyl-1H-pyrazole-4-carboxylic acidRefChem:536911828-300-43-Methyl-1H-pyrazole-4-carboxylic acid40704-11-81035225-22-93-Methylpyrazole-4-carboxylic acidMFCD006081533-methyl-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 3-methyl-MFCD084438685-methylpyrazole-4-carboxylic

Show more names

Albb-005391AKOS PAO-0300CHEMBRDG-BB 40022053-Methyl-1H-pyrazol-4-carboxylic acid3-Methylpyrazole-4-carboxylic acid 97%3-Methyl-2H-pyrazole-4-carboxylic acid3-Methyl-1h-pyrazole-4-carboxylic acid 97%

CHEBI:74742AKOS025394089TS-01652F3379-10643-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID3-Methylpyrazole-4-carboxylic acid, 97%SCHEMBL263529SCHEMBL272809

Database identifiers

CAS: 40704-11-8
PubChem CID: 557600
DTXSID: DTXSID20961104
ChEBI: CHEBI:74742
EC Number: 828-300-4
Nikkaji: J100.590A

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 66 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 225 · 225-230 °C (dec.) (lit.)
Boiling point: 384.2 · 384.2±22.0 °C(Predicted)
Density: 1.404 · 1.404±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: 14.56 · 14.56±0.50(Predicted)
Appearance: Light yellow to brown Solid
InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey: HLYYXPDTFLUERX-UHFFFAOYSA-N
SMILES: N1C=C(C(O)=O)C(C)=N1
CAS DataBase Reference: 40704 · 40704-11-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses3-Methyl-1h-pyrazole-4-carboxylic Acid is a reactant used in the characterization of MOFs with crystal vacancies introduced by removing quarter of metal ions and half of linkers.

Upstream & downstream products

Downstream products

5-Methyl-1H-pyrazole-4-carboxylic acid methyl ester

Suppliers89 total

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

西安美科生物科技有限公司029-18710438009 18710438009 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-methyl-pyrazole-4-carboxylic acid is a member of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 3 and 4 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.