methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 286823
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: COC(=O)c1c(CO)[nH]cn1
• Canonical SMILES: COC(=O)c1nc[nH]c1CO
• InChI: InChI=1S/C6H8N2O3/c1-11-6(10)5-4(2-9)7-3-8-5/h3,9H,2H2,1H3,(H,7,8)
• InChIKey: RRNBWPNDHRAYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate
• Synonyms: Methyl 5-(hydroxymethyl)-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 82032-43-7
• PubChem SID: 180672354
• PubChem CID: 466070

CALCULATED PROPERTIES

• Acid pKa: 8.744591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8097231
• LogD (pH = 7.4): -0.8205401
• Log P: -0.80324554
• Molar Refractivity: 37.3595 cm^3
• Polarizability: 14.153979 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%