3-(4-methoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 17675
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12c(c(ccc1CCC(=O)O)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C14H14O3/c1-17-13-8-6-10(7-9-14(15)16)11-4-2-3-5-12(11)13/h2-6,8H,7,9H2,1H3,(H,15,16)
• InChIKey: OJXLYUHXBOTGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methoxynaphthalen-1-yl)propanoic acid
• Synonyms: 3-(4-Methoxy-naphthalen-1-yl)-propionic acid; 4-methoxy-1-naphthalenepropionic Acid; 4-Methoxy-1-naphthalenepropanoic Acid

Database IDs

• CAS Number: 33189-02-5
• MDL Number: MFCD06823845
• PubChem SID: 160980982
• PubChem CID: 6484714

CALCULATED PROPERTIES

• Acid pKa: 4.5747957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9144928
• LogD (pH = 7.4): 0.13981865
• Log P: 2.8873682
• Molar Refractivity: 64.88 cm^3
• Polarizability: 26.39205 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - M264700

Synthetic intermediate that can be used in the synthesis of coumarin and realated compounds, vanilloid TRPV3 modulators and pharmacologically important carboxylic acids.