2-(naphthalen-1-yloxy)propanoic acid

• ChemBase ID: 25677
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(OC(C(=O)O)C)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(Oc1cccc2c1cccc2)C
• InChI: InChI=1S/C13H12O3/c1-9(13(14)15)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,14,15)
• InChIKey: KTAVXDDWEGVLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13949-67-2
• MDL Number: MFCD00021470
• PubChem SID: 160988984
• PubChem CID: 85662

CALCULATED PROPERTIES

• Acid pKa: 4.0742116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4134232
• LogD (pH = 7.4): -0.26317155
• Log P: 2.8517988
• Molar Refractivity: 59.5499 cm^3
• Polarizability: 24.548641 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.049

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%