4-azido(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 160978
• Molecular Formular: C7H5N3O2
• Molecular Mass: 169.08942903
• Monoisotopic Mass: 169.05830544
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)C(=O)O)N=[N+]=[N-]
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N=[N+]=[N-]
• InChI: InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: PQXPAFTXDVNANI-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-azido(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 4-Azidobenzoic Acid-13C6

Database IDs

• PubChem SID: 162255113
• PubChem CID: 71313566

CALCULATED PROPERTIES

• Acid pKa: 4.1737986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5936391
• LogD (pH = 7.4): -1.1139597
• Log P: 2.0511982
• Molar Refractivity: 43.6018 cm^3
• Polarizability: 14.966589 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A822052

A benzoic acid derivative.