2-amino-5-cyanobenzoic acid

• ChemBase ID: 292909
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: Nc1c(cc(cc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H6N2O2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)
• InChIKey: HQNZNIJPAYTWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-cyanobenzoic acid
• IUPAC Traditional name: 2-amino-5-cyanobenzoic acid
• Synonyms: 2-Amino-5-cyanobenzoic acid

Database IDs

• CAS Number: 99767-45-0
• PubChem SID: 180678440
• PubChem CID: 10057817

CALCULATED PROPERTIES

• Acid pKa: 4.5001335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26735502
• LogD (pH = 7.4): -1.5014052
• Log P: 1.307999
• Molar Refractivity: 43.7362 cm^3
• Polarizability: 15.663133 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%