3-(naphthalen-1-yl)-2-oxopropanoic acid

• ChemBase ID: 259294
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C(=O)(C(=O)O)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H10O3/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,15,16)
• InChIKey: MSCJSMVNUFGBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-2-oxopropanoic acid
• IUPAC Traditional name: 3-(naphthalen-1-yl)-2-oxopropanoic acid
• Synonyms: 3-(naphthalen-1-yl)-2-oxopropanoic acid

Database IDs

• MDL Number: MFCD00969472
• PubChem SID: 164315204
• PubChem CID: 3660949

CALCULATED PROPERTIES

• Acid pKa: 3.5835257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9784285
• LogD (pH = 7.4): -0.4590327
• Log P: 2.8896906
• Molar Refractivity: 59.1618 cm^3
• Polarizability: 23.936605 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%