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

• ChemBase ID: 798984
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: C(Cn1cnc(c1)N)O
• Canonical SMILES: OCCn1cnc(c1)N
• InChI: InChI=1S/C5H9N3O/c6-5-3-8(1-2-9)4-7-5/h3-4,9H,1-2,6H2
• InChIKey: KSLXTNSDGRBKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-aminoimidazol-1-yl)ethanol
• Synonyms: 2-(4-AMINO-IMIDAZOL-1-YL)-ETHANOL

CALCULATED PROPERTIES

• Acid pKa: 15.466375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7467011
• LogD (pH = 7.4): -0.93193567
• Log P: -0.84611857
• Molar Refractivity: 35.2157 cm^3
• Polarizability: 12.544635 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%