3-(1H-imidazol-4-yl)propan-1-amine

• ChemBase ID: 798979
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: C(CCc1nc[nH]c1)N
• Canonical SMILES: NCCCc1c[nH]cn1
• InChI: InChI=1S/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)
• InChIKey: IHDFTEVCMVTMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)propan-1-amine
• Synonyms: 3-(1H-imidazol-4-yl)propan-1-amine

Database IDs

• CAS Number: 40546-33-6

CALCULATED PROPERTIES

• Acid pKa: 14.597433
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.292904
• LogD (pH = 7.4): -2.9857893
• Log P: -0.41230994
• Molar Refractivity: 36.4184 cm^3
• Polarizability: 14.114352 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%