4-(2-amino-1H-imidazol-4-yl)butan-1-ol hydrochloride

• ChemBase ID: 798977
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: Cl.C(CCCc1nc([nH]c1)N)O
• Canonical SMILES: Nc1nc(c[nH]1)CCCCO.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c8-7-9-5-6(10-7)3-1-2-4-11;/h5,11H,1-4H2,(H3,8,9,10);1H
• InChIKey: UWZBTLLBBWHUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1H-imidazol-4-yl)butan-1-ol hydrochloride
• IUPAC Traditional name: 4-(2-amino-1H-imidazol-4-yl)butan-1-ol hydrochloride
• Synonyms: 4-(2-amino-1H-imidazol-4-yl)butan-1-ol hydrochloride

CALCULATED PROPERTIES

• Acid pKa: 15.081148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5421814
• LogD (pH = 7.4): -1.3392828
• Log P: -0.0055354265
• Molar Refractivity: 43.5356 cm^3
• Polarizability: 16.207476 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%