2-(3-formamido-4-phenylphenyl)benzoic acid

• ChemBase ID: 54968
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: c1(c(cc(cc1)c1c(C(=O)O)cccc1)NC=O)c1ccccc1
• Canonical SMILES: O=CNc1cc(ccc1c1ccccc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H15NO3/c22-13-21-19-12-15(16-8-4-5-9-18(16)20(23)24)10-11-17(19)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
• InChIKey: MVGOWEZFEKWWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formamido-4-phenylphenyl)benzoic acid
• IUPAC Traditional name: 2-(3-formamido-4-phenylphenyl)benzoic acid
• Synonyms: 4-([1,1'-Biphenyl]-2-ylcarboxamido)benzoic acid

Database IDs

• CAS Number: 168626-74-2
• MDL Number: MFCD16038728
• PubChem SID: 162059731
• PubChem CID: 56773438

CALCULATED PROPERTIES

• Acid pKa: 3.67501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2913437
• LogD (pH = 7.4): 0.7989219
• Log P: 4.114291
• Molar Refractivity: 93.9591 cm^3
• Polarizability: 37.65603 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%