4-Methyl-1H-imidazole-5-carboxylic acid

HCID 73825
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Basic information

CAS
1457-59-6
Standard SMILES
Cc1[nH]cnc1C(=O)O
InChIKey
ULHLTDXPKWELHQ-UHFFFAOYSA-N
Molecular formula
C5H6N2O2
Average molar mass
126.11 g/mol
Monoisotopic mass
126.04292743

Overview

5-methyl-imidazole-4-carboxylic acid is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite.

Names & identifiers

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

Names & synonyms

1457-59-64-Methyl-1H-imidazole-5-carboxylic acid5-Methyl-1H-4-carboxylic acidDTXSID80163142RefChem:1071067DTXCID3085633215-944-05-methyl-1H-imidazole-4-carboxylic acid5-Methyl-4-imidazolecarboxylic Acid1H-Imidazole-5-carboxylic acid, 4-methyl-1H-Imidazole-4-carboxylic acid, 5-methyl-MFCD12827531
Show more names
5-Methylimidazole-4-carboxylic acid5-Methyl-4-imidazolylcarboxylic acid4(5)-methylimidazole-5(4)-carboxylic acid5-Methyl-3H-imidazole-4-carboxylic acid4-Methyl-1H-Imidazole-5-Carboxylic Acid Hydrate
5-methyl-imidazole-4-carboxylic acidAKOS005173403CS-0130421AB01332349-025-Methyl-3H-imidazole-4-carboxylic acid, AldrichCPRQ27144874EINECS 215-944-0MFCD00233368

Database identifiers

CAS
1457-59-6
PubChem CID
73825
DTXSID
DTXSID80163142
ChEBI
CHEBI:74747
EC Number
215-944-0
Nikkaji
J298.642F

Properties

Computed structural properties

XLogP
0.3
Topological polar surface area
66 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
9

Physicochemical properties

Boiling point
458.2 · 458.2±25.0 °C(Predicted)
Density
1.404 · 1.404±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly)
pka
2.36 · 2.36±0.31(Predicted)
form
Solid

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

wgk
WGK 3
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids
target organs
Respiratory system
Hazard statements
H302-H315-H319-H335

Chemistry & industry

Applications · 1 item

Uses4-Methyl-1H-imidazole-5-carboxylic Acid is used in preparation of Cyclohexyl Benzamide compounds for treatment of type II diabetes. Also, used in preparation of Triazolylphenyl substituted Amides as apoptosis signal-regulating kinase inhibitors.

Suppliers64 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]

Additional notes

DefinitionChEBI: An imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively.

Related reactions

11 records
New reaction record

Compound notes

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