3-(1H-imidazol-2-yl)propan-1-amine

• ChemBase ID: 307253
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c([nH]cc1)CCCN
• Canonical SMILES: NCCCc1ncc[nH]1
• InChI: InChI=1S/C6H11N3/c7-3-1-2-6-8-4-5-9-6/h4-5H,1-3,7H2,(H,8,9)
• InChIKey: HQNOODJDSFSURF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)propan-1-amine
• Synonyms: 3-(1H-imidazol-2-yl)-1-propanamine; 3-(1H-IMIDAZOL-2-YL)-PROPYLAMINE

Database IDs

• CAS Number: 41306-56-3
• MDL Number: MFCD09912898

CALCULATED PROPERTIES

• Acid pKa: 13.758481
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4530826
• LogD (pH = 7.4): -3.1600885
• Log P: -0.42061538
• Molar Refractivity: 36.2676 cm^3
• Polarizability: 14.113147 Å^3
• Polar Surface Area: 54.7 Å^2

PROPERTIES

Product Information

• Purity: 98%