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1457-58-5 molecular structure
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2-methyl-1H-imidazole-4-carboxylic acid

ChemBase ID: 173826
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
n1cc([nH]c1C)C(=O)O
Canonical SMILES:
Cc1ncc([nH]1)C(=O)O
InChI:
InChI=1S/C5H6N2O2/c1-3-6-2-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKey:
DTUIYOVMTFYCBZ-UHFFFAOYSA-N

Cite this record

CBID:173826 http://www.chembase.cn/molecule-173826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-imidazole-4-carboxylic acid
2-methyl-1H-imidazole-5-carboxylic acid
IUPAC Traditional name
2-methyl-1H-imidazole-4-carboxylic acid
2-methyl-3H-imidazole-4-carboxylic acid
Synonyms
2-methyl-1H-imidazole-4-carboxylic acid
2-Methyl-4-imidazolecarboxylic Acid
2-Methyl-1H-Imidazole-4-carboxylic Acid
2-Methyl-4-carboxyimidazole
NSC 109147
2-Methyl-1H-imidazole-5-carboxylic Acid
CAS Number
1457-58-5
MDL Number
MFCD00234110
MFCD00233363
PubChem SID
164229736
PubChem CID
73824

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2064427  H Acceptors
H Donor LogD (pH = 5.5) -1.7507823 
LogD (pH = 7.4) -1.9478048  Log P -1.7472029 
Molar Refractivity 30.5872 cm3 Polarizability 11.342569 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239 - 241°C expand Show data source
Hydrophobicity(logP)
0.616 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M313010 external link
An intermediate for the preparation of heteroaryl oxadiazole derivative useful for the treatment of hyperproliferative and angiogenesis disorders.

REFERENCES

REFERENCES

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  • • Barnard, E.A., et al.: Pharmacol. Rev., 50, 291 (1998)
  • • Johnston, G.A.R., et al.: Curr. Pharm. Des., 11, 1867 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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