3-(4-amino-1H-imidazol-2-yl)propanoic acid

• ChemBase ID: 798983
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(=O)(CCc1[nH]cc(n1)N)O
• Canonical SMILES: Nc1c[nH]c(n1)CCC(=O)O
• InChI: InChI=1S/C6H9N3O2/c7-4-3-8-5(9-4)1-2-6(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)
• InChIKey: RLCYIBOOCZFWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-1H-imidazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-amino-1H-imidazol-2-yl)propanoic acid
• Synonyms: 3-(4-AMINO-1H-IMIDAZOL-2-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1731424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1659489
• LogD (pH = 7.4): -2.9800117
• Log P: -2.130596
• Molar Refractivity: 39.3607 cm^3
• Polarizability: 14.416899 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%