2-methoxy-3-phenylpropanoic acid

• ChemBase ID: 120275
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(C(Cc1ccccc1)OC)O
• Canonical SMILES: COC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H12O3/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,12)
• InChIKey: VOAUBXLCHZVCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-phenylpropanoic acid
• IUPAC Traditional name: 2-methoxy-3-phenylpropanoic acid
• Synonyms: 2-methoxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162214628
• PubChem CID: 10130222

CALCULATED PROPERTIES

• Acid pKa: 4.106014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4196187
• LogD (pH = 7.4): -1.2675257
• Log P: 1.8276234
• Molar Refractivity: 48.21 cm^3
• Polarizability: 18.90419 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds