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

• ChemBase ID: 119752
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C13H12O5/c1-7-9-4-3-8(17-2)5-11(9)18-13(16)10(7)6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: HJBKLHJMBSDFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82412-17-7
• MDL Number: MFCD03853083
• PubChem SID: 162108167
• PubChem CID: 907507

CALCULATED PROPERTIES

• Acid pKa: 3.463169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5820937
• LogD (pH = 7.4): -1.9411011
• Log P: 1.4449604
• Molar Refractivity: 62.9173 cm^3
• Polarizability: 24.310555 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds