2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 59583
• Molecular Formular: C12H10O6
• Molecular Mass: 250.2042
• Monoisotopic Mass: 250.04773804
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)O)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)O
• InChI: InChI=1S/C12H10O6/c1-5-6-2-8(13)9(14)4-10(6)18-12(17)7(5)3-11(15)16/h2,4,13-14H,3H2,1H3,(H,15,16)
• InChIKey: DKELHZLAKMOKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (6,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
• Synonyms: (6,7-Dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-acetic acid; 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• MDL Number: MFCD08741827
• PubChem SID: 162064346
• PubChem CID: 16394686

CALCULATED PROPERTIES

• Acid pKa: 3.3350942
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1558727
• LogD (pH = 7.4): -2.551579
• Log P: 0.995501
• Molar Refractivity: 60.4159 cm^3
• Polarizability: 23.082058 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds