2-(7-methoxynaphthalen-1-yl)acetic acid

• ChemBase ID: 243007
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c12c(CC(=O)O)cccc2ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c(ccc2)CC(=O)O
• InChI: InChI=1S/C13H12O3/c1-16-11-6-5-9-3-2-4-10(7-13(14)15)12(9)8-11/h2-6,8H,7H2,1H3,(H,14,15)
• InChIKey: GJPYHKXILUFWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxynaphthalen-1-yl)acetic acid
• IUPAC Traditional name: (7-methoxynaphthalen-1-yl)acetic acid
• Synonyms: 2-(7-methoxynaphthalen-1-yl)acetic acid; 7-methoxy-1-Naphthaleneacetic acid

Database IDs

• CAS Number: 6836-22-2
• MDL Number: MFCD12756806
• PubChem SID: 164298917
• PubChem CID: 13570105

CALCULATED PROPERTIES

• Acid pKa: 4.388192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3003113
• LogD (pH = 7.4): -0.4542772
• Log P: 2.4427996
• Molar Refractivity: 60.279 cm^3
• Polarizability: 24.542162 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%; 95+%; 97%