2-methyl-2-(naphthalen-1-yloxy)propanoic acid

• ChemBase ID: 25727
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: C(Oc1c2c(ccc1)cccc2)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C14H14O3/c1-14(2,13(15)16)17-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,15,16)
• InChIKey: WGXRLJQIXNXFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(naphthalen-1-yloxy)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(naphthalen-1-yloxy)propanoic acid
• Synonyms: 2-Methyl-2-(1-naphthyloxy)propanoic acid

Database IDs

• CAS Number: 30366-94-0
• MDL Number: MFCD03422279
• PubChem SID: 160989034
• PubChem CID: 302104

CALCULATED PROPERTIES

• Acid pKa: 4.091051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8622789
• LogD (pH = 7.4): 0.18002194
• Log P: 3.2845647
• Molar Refractivity: 64.2632 cm^3
• Polarizability: 26.39354 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false