2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 59973
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C13H12O5/c1-7-5-12(16)18-13-8(2)10(4-3-9(7)13)17-6-11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: UUOBHEVDLOLOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: [(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid; [(4,8-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]-acetic acid; 2-((4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid

Database IDs

• CAS Number: 160600-35-1
• MDL Number: MFCD03848122
• PubChem SID: 162064736
• PubChem CID: 907692

CALCULATED PROPERTIES

• Acid pKa: 3.353931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21507129
• LogD (pH = 7.4): -1.497619
• Log P: 1.9164877
• Molar Refractivity: 63.4196 cm^3
• Polarizability: 24.238983 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds