2-amino-3-formylbenzoic acid

• ChemBase ID: 800874
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(C(=O)O)c(c(ccc1)C=O)N
• Canonical SMILES: O=Cc1cccc(c1N)C(=O)O
• InChI: InChI=1S/C8H7NO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,9H2,(H,11,12)
• InChIKey: VENQUFMWOGHOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-formylbenzoic acid
• IUPAC Traditional name: 2-amino-3-formylbenzoic acid
• Synonyms: 2-Amino-3-formyl-benzoic acid

Database IDs

• CAS Number: 27867-47-6

CALCULATED PROPERTIES

• Acid pKa: 4.548072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81138
• LogD (pH = 7.4): -0.9604817
• Log P: 1.8144051
• Molar Refractivity: 44.5986 cm^3
• Polarizability: 15.74613 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%