(propan-2-yloxy)phosphonic acid

• ChemBase ID: 3606
• Molecular Formular: C3H9O4P
• Molecular Mass: 140.074921
• Monoisotopic Mass: 140.0238454
• SMILES: CC(C)OP(=O)(O)O
• Canonical SMILES: CC(OP(=O)(O)O)C
• InChI: InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
• InChIKey: QPPQHRDVPBTVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yloxy)phosphonic acid
• IUPAC Traditional name: phosphorylisopropane
• Synonyms: Phosphorylisopropane

Database IDs

• PubChem SID: 160967044; 46505028
• PubChem CID: 15391

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7834538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2465441
• LogD (pH = 7.4): -2.9277055
• Log P: 0.13123988
• Molar Refractivity: 28.3016 cm^3
• Polarizability: 11.386822 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: -0.68
• Solubility (Water): 2.96e+01 g/l

DETAILS

DrugBank - DB03976

Drug information: experimental