2-[(1,3-15N2)-1H-imidazol-1-yl](1,2-13C2)acetic acid

• ChemBase ID: 171553
• Molecular Formular: C5H6N2O2
• Molecular Mass: 130.08546747
• Monoisotopic Mass: 130.0437069
• SMILES: [15n]1cc[15n](c1)[13CH2][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][15n]1c[15n]cc1
• InChI: InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)/i3+1,5+1,6+1,7+1
• InChIKey: QAFBDRSXXHEXGB-LAWBUZBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-^1^5N₂)-1H-imidazol-1-yl](1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: (1,3-^1^5N₂)imidazol-1-yl(^1^3C₂)acetic acid
• Synonyms: Imidazol-1-yl-acetic Acid-15N2,13C2

Database IDs

• CAS Number: 1184983-00-3
• PubChem SID: 164227463
• PubChem CID: 45039553

CALCULATED PROPERTIES

• Acid pKa: 3.4908051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2797275
• LogD (pH = 7.4): -1.9524004
• Log P: -1.2594637
• Molar Refractivity: 29.9941 cm^3
• Polarizability: 11.428899 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true