3-(4-amino-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 798985
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: C(CCn1cnc(c1)N)O
• Canonical SMILES: OCCCn1cnc(c1)N
• InChI: InChI=1S/C6H11N3O/c7-6-4-9(5-8-6)2-1-3-10/h4-5,10H,1-3,7H2
• InChIKey: GVCNKYIJRQIOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(4-aminoimidazol-1-yl)propan-1-ol
• Synonyms: 3-(4-AMINO-IMIDAZOL-1-YL)-PROPAN-1-OL

CALCULATED PROPERTIES

• Acid pKa: 15.923106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6923473
• LogD (pH = 7.4): -0.87491935
• Log P: -0.78615886
• Molar Refractivity: 40.0811 cm^3
• Polarizability: 14.373226 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%