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

• ChemBase ID: 222599
• Molecular Formular: C12H13O5P
• Molecular Mass: 268.202381
• Monoisotopic Mass: 268.05006015
• SMILES: c12c(c(cc(=O)o1)CP(=O)(O)O)ccc(c2C)C
• Canonical SMILES: O=c1cc(CP(=O)(O)O)c2c(o1)c(C)c(cc2)C
• InChI: InChI=1S/C12H13O5P/c1-7-3-4-10-9(6-18(14,15)16)5-11(13)17-12(10)8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
• InChIKey: WQRNXZXLAVAMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid
• IUPAC Traditional name: (7,8-dimethyl-2-oxochromen-4-yl)methylphosphonic acid

Database IDs

• PubChem SID: 164278509
• PubChem CID: 39378281

CALCULATED PROPERTIES

• Acid pKa: 1.7330006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.22098
• LogD (pH = 7.4): -1.2945564
• Log P: 1.0709603
• Molar Refractivity: 66.7282 cm^3
• Polarizability: 25.337126 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds