hydrogen (5-methyl-1H-imidazol-4-yl)methanol chloride

• ChemBase ID: 286741
• Molecular Formular: C5H8ClN2O-
• Molecular Mass: 147.58282
• Monoisotopic Mass: 147.03251557
• SMILES: c1nc(c([nH]1)C)CO.[Cl-]
• Canonical SMILES: Cc1c(CO)nc[nH]1.[Cl-]
• InChI: InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H/p-1
• InChIKey: UBHDUFNPQJWPRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen (5-methyl-1H-imidazol-4-yl)methanol chloride
• IUPAC Traditional name: hydrogen (5-methyl-1H-imidazol-4-yl)methanol chloride
• Synonyms: 4-Methyl-(5-hydroxymethyl)imidazole hydrochloride

Database IDs

• CAS Number: 38585-62-5
• MDL Number: MFCD00040986
• PubChem SID: 180672272
• PubChem CID: 73994916

CALCULATED PROPERTIES

• Acid pKa: 13.13039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4304117
• LogD (pH = 7.4): -0.68624276
• Log P: -0.6315408
• Molar Refractivity: 30.4562 cm^3
• Polarizability: 11.381828 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%