2-[2-(naphthalen-1-yl)acetamido]benzoic acid

• ChemBase ID: 233534
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c1(c(NC(=O)Cc2c3c(ccc2)cccc3)cccc1)C(=O)O
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C19H15NO3/c21-18(20-17-11-4-3-10-16(17)19(22)23)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,20,21)(H,22,23)
• InChIKey: DTDMYFUZEMKFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(naphthalen-1-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(naphthalen-1-yl)acetamido]benzoic acid
• Synonyms: 2-[(1-naphthylacetyl)amino]benzoic acid

Database IDs

• CAS Number: 101895-37-8
• MDL Number: MFCD02223149
• PubChem SID: 164289444
• PubChem CID: 775693

CALCULATED PROPERTIES

• Acid pKa: 3.5596893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4081337
• LogD (pH = 7.4): 0.9856701
• Log P: 4.3423557
• Molar Refractivity: 89.3493 cm^3
• Polarizability: 34.63993 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.54

Product Information

• Purity: 95%