N-(1H-imidazol-2-ylmethyl)cyclopropanamine dihydrochloride

• ChemBase ID: 55576
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1c([nH]cc1)CNC1CC1.Cl.Cl
• Canonical SMILES: c1cnc([nH]1)CNC1CC1.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-2-6(1)10-5-7-8-3-4-9-7;;/h3-4,6,10H,1-2,5H2,(H,8,9);2*1H
• InChIKey: UCVNRTZSPMFRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)cyclopropanamine dihydrochloride
• Synonyms: N-(1H-Imidazol-2-ylmethyl)cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071384
• PubChem SID: 162060339
• PubChem CID: 56773627

CALCULATED PROPERTIES

• Acid pKa: 12.6234045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0922792
• LogD (pH = 7.4): -0.5271635
• Log P: -0.04814439
• Molar Refractivity: 38.799 cm^3
• Polarizability: 15.301768 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false