1-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid hydrochloride

• ChemBase ID: 243513
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N1=CN(CC1C(=O)O)C.Cl
• Canonical SMILES: CN1CC(N=C1)C(=O)O.Cl
• InChI: InChI=1S/C5H8N2O2.ClH/c1-7-2-4(5(8)9)6-3-7;/h3-4H,2H2,1H3,(H,8,9);1H
• InChIKey: IFXANBNZKAKWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methyl-4,5-dihydroimidazole-4-carboxylic acid hydrochloride
• Synonyms: 1-methyl-4,5-dihydro-1H-imidazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22578686
• PubChem SID: 164299423
• PubChem CID: 70392060

CALCULATED PROPERTIES

• Acid pKa: 2.3754585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.37266
• LogD (pH = 7.4): -2.3822098
• Log P: -2.3727486
• Molar Refractivity: 30.9815 cm^3
• Polarizability: 11.691388 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%