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

• ChemBase ID: 196204
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C14H14O5/c1-8-10-4-3-9(18-2)7-12(10)19-14(17)11(8)5-6-13(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
• InChIKey: RIWPTYLEWDIAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848123
• PubChem SID: 164252114
• PubChem CID: 907295

CALCULATED PROPERTIES

• Acid pKa: 3.654991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.047247678
• LogD (pH = 7.4): -1.4335208
• Log P: 1.889529
• Molar Refractivity: 67.5183 cm^3
• Polarizability: 26.140295 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.955

Product Information

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