2-(naphthalen-1-yloxy)butanoic acid

• ChemBase ID: 25700
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1(OC(C(=O)O)CC)c2c(ccc1)cccc2
• Canonical SMILES: CCC(C(=O)O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C14H14O3/c1-2-12(14(15)16)17-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,12H,2H2,1H3,(H,15,16)
• InChIKey: XSGCTWMYGZDHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yloxy)butanoic acid
• IUPAC Traditional name: 2-(naphthalen-1-yloxy)butanoic acid
• Synonyms: 2-(1-Naphthyloxy)butanoic acid

Database IDs

• MDL Number: MFCD02295741
• PubChem SID: 160989007
• PubChem CID: 3478133

CALCULATED PROPERTIES

• Acid pKa: 4.133915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9929045
• LogD (pH = 7.4): 0.29700735
• Log P: 3.3743212
• Molar Refractivity: 64.0739 cm^3
• Polarizability: 26.39365 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false