naphthalen-2-yl 2-aminobenzoate

• ChemBase ID: 288086
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: O=C(Oc1ccc2ccccc2c1)c1ccccc1N
• Canonical SMILES: O=C(c1ccccc1N)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2
• InChIKey: YJFCKXVXEKHSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 2-aminobenzoate
• IUPAC Traditional name: naphthalen-2-yl 2-aminobenzoate
• Synonyms: Naphthalen-2-yl 2-aminobenzoate

Database IDs

• CAS Number: 63449-68-3
• MDL Number: MFCD00049302
• PubChem SID: 180673617
• PubChem CID: 62217

CALCULATED PROPERTIES

• Acid pKa: 19.29246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4450717
• LogD (pH = 7.4): 4.44523
• Log P: 4.445232
• Molar Refractivity: 79.0115 cm^3
• Polarizability: 31.176687 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%