3-(naphthalen-1-yl)prop-2-ynoic acid

• ChemBase ID: 121744
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: C(#CC(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C#Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H8O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,(H,14,15)
• InChIKey: AAFMEUUZRXLGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)prop-2-ynoic acid
• IUPAC Traditional name: 3-(naphthalen-1-yl)prop-2-ynoic acid
• Synonyms: 3-(naphthalen-1-yl)propiolic acid; 3-(1-naphthyl)-2-propynoic acid

Database IDs

• CAS Number: 4843-42-9
• MDL Number: MFCD00181398
• PubChem SID: 162216097
• PubChem CID: 761053

CALCULATED PROPERTIES

• Acid pKa: 3.2722995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93257105
• LogD (pH = 7.4): -0.29014125
• Log P: 3.1416805
• Molar Refractivity: 54.8985 cm^3
• Polarizability: 22.786211 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true