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

• ChemBase ID: 798982
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: C(CCCc1nc([nH]c1)N)O
• Canonical SMILES: Nc1nc(c[nH]1)CCCCO
• InChI: InChI=1S/C7H13N3O/c8-7-9-5-6(10-7)3-1-2-4-11/h5,11H,1-4H2,(H3,8,9,10)
• InChIKey: ATWWEINGOHTGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1H-imidazol-4-yl)butan-1-ol
• IUPAC Traditional name: 4-(2-amino-1H-imidazol-4-yl)butan-1-ol
• Synonyms: 4-(2-AMINO-1H-IMIDAZOL-4-YL)-BUTAN-1-OL

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%