4-(naphthalen-1-yloxy)butanoic acid

• ChemBase ID: 258307
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12c(OCCCC(=O)O)cccc1cccc2
• Canonical SMILES: OC(=O)CCCOc1cccc2c1cccc2
• InChI: InChI=1S/C14H14O3/c15-14(16)9-4-10-17-13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8H,4,9-10H2,(H,15,16)
• InChIKey: VZLRADDUUOXYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yloxy)butanoic acid
• IUPAC Traditional name: 4-(naphthalen-1-yloxy)butanoic acid
• Synonyms: 4-(1-naphthyloxy)butanoic acid

Database IDs

• MDL Number: MFCD02295742
• PubChem SID: 164314217
• PubChem CID: 10857269

CALCULATED PROPERTIES

• Acid pKa: 4.531983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7974826
• LogD (pH = 7.4): 0.025767434
• Log P: 2.8087087
• Molar Refractivity: 64.5104 cm^3
• Polarizability: 26.394148 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.212

Product Information

• Purity: 95%