3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 88692
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: O=C(CCc1c2c(ccc1)cccc2)O
• Canonical SMILES: OC(=O)CCc1cccc2c1cccc2
• InChI: InChI=1S/C13H12O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
• InChIKey: PRLKVVMRQFFIOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-(naphthalen-1-yl)propanoic acid
• Synonyms: 3-(Naphth-1-yl)propanoic acid; 3-(1-Naphthyl)propionic acid; 3-(1-Naphthyl)propionic acid; 3-(naphthalen-1-yl)propanoic acid

Database IDs

• CAS Number: 3243-42-3
• MDL Number: MFCD00033058
• PubChem SID: 162075613
• PubChem CID: 95254

CALCULATED PROPERTIES

• Acid pKa: 4.8784213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3309214
• LogD (pH = 7.4): 0.56283724
• Log P: 3.0450394
• Molar Refractivity: 58.4168 cm^3
• Polarizability: 23.901344 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159°C

Safety Information

• Storage Warning: Irritant
• 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%
• Classification: Derivatives & analogs of Natural Compounds