sodium 3-(3-methoxyphenyl)propanoate

• ChemBase ID: 801397
• Molecular Formular: C10H11NaO3
• Molecular Mass: 202.18231
• Monoisotopic Mass: 202.06058849
• SMILES: C(=O)(CCc1cc(ccc1)OC)[O-].[Na+]
• Canonical SMILES: COc1cccc(c1)CCC(=O)[O-].[Na+]
• InChI: InChI=1S/C10H12O3.Na/c1-13-9-4-2-3-8(7-9)5-6-10(11)12;/h2-4,7H,5-6H2,1H3,(H,11,12);/q;+1/p-1
• InChIKey: GULWYQAFDMRXEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(3-methoxyphenyl)propanoate
• IUPAC Traditional name: sodium 3-(3-methoxyphenyl)propanoate
• Synonyms: SODIUM 3-(3-METHOXYPHENYL)PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 4.310275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6829592
• LogD (pH = 7.4): -1.0575973
• Log P: 1.8978915
• Molar Refractivity: 59.2669 cm^3
• Polarizability: 18.776175 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%