3-(2-methoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 297129
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: COc1ccc2ccccc2c1CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1CCC(=O)O)cccc2
• InChI: InChI=1S/C14H14O3/c1-17-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)
• InChIKey: AUVKOEHVYGYIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methoxynaphthalen-1-yl)propanoic acid
• Synonyms: 3-(2-Methoxy-1-naphthyl)propionic acid

Database IDs

• CAS Number: 34225-11-1
• MDL Number: MFCD06823841
• PubChem SID: 180682660
• PubChem CID: 9149887

CALCULATED PROPERTIES

• Acid pKa: 4.5325513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8766536
• LogD (pH = 7.4): 0.10489275
• Log P: 2.8873682
• Molar Refractivity: 64.88 cm^3
• Polarizability: 26.388344 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%