2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 59605
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)O
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7-8-4-5-10(18-2)13(19-3)12(8)20-14(17)9(7)6-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
• InChIKey: KADMOGQKDILNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• Synonyms: (7,8-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• MDL Number: MFCD08741826
• PubChem SID: 162064368
• PubChem CID: 16394685

CALCULATED PROPERTIES

• Acid pKa: 3.3874223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8123073
• LogD (pH = 7.4): -2.1187713
• Log P: 1.287289
• Molar Refractivity: 69.3805 cm^3
• Polarizability: 26.864223 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds