4-(naphthalen-2-yl)butanoic acid

• ChemBase ID: 247119
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: C(=O)(O)CCCc1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H14O2/c15-14(16)7-3-4-11-8-9-12-5-1-2-6-13(12)10-11/h1-2,5-6,8-10H,3-4,7H2,(H,15,16)
• InChIKey: HBRVUQIGDLSBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yl)butanoic acid
• IUPAC Traditional name: 4-(naphthalen-2-yl)butanoic acid
• Synonyms: 4-(naphthalen-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD00114681
• PubChem SID: 164303029
• PubChem CID: 220395

CALCULATED PROPERTIES

• Acid pKa: 4.8477483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7506073
• LogD (pH = 7.4): 0.9796546
• Log P: 3.4896083
• Molar Refractivity: 63.0178 cm^3
• Polarizability: 25.747808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%