2-(2-amino-1H-imidazol-4-yl)acetic acid

• ChemBase ID: 798980
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: C(C(=O)O)c1nc([nH]c1)N
• Canonical SMILES: Nc1nc(c[nH]1)CC(=O)O
• InChI: InChI=1S/C5H7N3O2/c6-5-7-2-3(8-5)1-4(9)10/h2H,1H2,(H,9,10)(H3,6,7,8)
• InChIKey: KDDUTQUVRGNVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73086-08-5

CALCULATED PROPERTIES

• Acid pKa: 3.6686502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0313501
• LogD (pH = 7.4): -2.0467525
• Log P: -2.0346267
• Molar Refractivity: 34.1221 cm^3
• Polarizability: 12.5999155 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%