1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 308462
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C1(C(=O)O)(CC1)Cn1cncc1
• Canonical SMILES: OC(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C8H10N2O2/c11-7(12)8(1-2-8)5-10-4-3-9-6-10/h3-4,6H,1-2,5H2,(H,11,12)
• InChIKey: HPXJEMDSJYIVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1177274-20-2
• MDL Number: MFCD11053977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3992332
• LogD (pH = 7.4): -1.0897707
• Log P: -0.3675113
• Molar Refractivity: 41.9668 cm^3
• Polarizability: 16.186485 Å^3
• Polar Surface Area: 55.12 Å^2