3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

• ChemBase ID: 114688
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)O
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)O)C
• InChI: InChI=1S/C14H14O5/c1-8-5-14(17)19-12-7-11(18-2)9(6-10(8)12)3-4-13(15)16/h5-7H,3-4H2,1-2H3,(H,15,16)
• InChIKey: CZBCOPIJHZLFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid
• IUPAC Traditional name: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoic acid
• Synonyms: 3-(7-Methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD09259073
• PubChem SID: 162100038
• PubChem CID: 24278918

CALCULATED PROPERTIES

• Acid pKa: 3.79307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29851088
• LogD (pH = 7.4): -1.2581514
• Log P: 2.0073998
• Molar Refractivity: 68.2024 cm^3
• Polarizability: 26.138083 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.1

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds