[(R)-2H-1,3-benzodioxol-4-yl(hydroxy)methyl]phosphonic acid

• ChemBase ID: 280811
• Molecular Formular: C8H9O6P
• Molecular Mass: 232.127221
• Monoisotopic Mass: 232.01367464
• SMILES: P(=O)([C@H](c1c2OCOc2ccc1)O)(O)O
• Canonical SMILES: O[C@H](P(=O)(O)O)c1cccc2c1OCO2
• InChI: InChI=1S/C8H9O6P/c9-8(15(10,11)12)5-2-1-3-6-7(5)14-4-13-6/h1-3,8-9H,4H2,(H2,10,11,12)/t8-/m1/s1
• InChIKey: ANLBPYLTQFKKJW-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(R)-2H-1,3-benzodioxol-4-yl(hydroxy)methyl]phosphonic acid
• IUPAC Traditional name: (R)-2H-1,3-benzodioxol-4-yl(hydroxy)methylphosphonic acid
• Synonyms: (R)-1,3-benzodioxol-4-yl(hydroxy)methylphosphonic acid

Database IDs

• MDL Number: MFCD09863820
• PubChem SID: 180666342
• PubChem CID: 25324505

CALCULATED PROPERTIES

• Acid pKa: 1.217623
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.438163
• LogD (pH = 7.4): -2.5870993
• Log P: -0.13468324
• Molar Refractivity: 49.0522 cm^3
• Polarizability: 19.689127 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%