(propan-2-yloxy)phosphinic acid

• ChemBase ID: 3862
• Molecular Formular: C3H9O3P
• Molecular Mass: 124.075521
• Monoisotopic Mass: 124.02893078
• SMILES: CC(C)OP(=O)O
• Canonical SMILES: CC(OP(=O)O)C
• InChI: InChI=1S/C3H9O3P/c1-3(2)6-7(4)5/h3,7H,1-2H3,(H,4,5)
• InChIKey: JGFMNFBZRAISGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yloxy)phosphinic acid
• IUPAC Traditional name: C3H9O3P
• Synonyms: Monoisopropyl Ester Phosphonic Acid Group

Database IDs

• PubChem SID: 46509126; 160967299
• PubChem CID: 4456150; 6383950

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1695614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.194563
• LogD (pH = 7.4): -2.2296338
• Log P: 0.0337
• Molar Refractivity: 26.2218 cm^3
• Polarizability: 10.82403 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: 0.44
• Solubility (Water): 3.41e+02 g/l

DETAILS

DrugBank - DB04251

Drug information: experimental