[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid

• ChemBase ID: 221348
• Molecular Formular: C12H13O5P
• Molecular Mass: 268.202381
• Monoisotopic Mass: 268.05006015
• SMILES: c1(c2c(oc(=O)c1)cc(cc2C)C)CP(=O)(O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2CP(=O)(O)O
• InChI: InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
• InChIKey: APYPWKQCSUQQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid
• IUPAC Traditional name: (5,7-dimethyl-2-oxochromen-4-yl)methylphosphonic acid

Database IDs

• PubChem SID: 164277258
• PubChem CID: 29147132

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 1.732998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2209802
• LogD (pH = 7.4): -1.2945566
• Log P: 1.0709603
• Molar Refractivity: 66.7282 cm^3
• Polarizability: 25.336521 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds