(2R)-3,3-dimethylbutan-2-yl methylphosphinate

• ChemBase ID: 5455
• Molecular Formular: C7H17O2P
• Molecular Mass: 164.182441
• Monoisotopic Mass: 164.09661641
• SMILES: CC(C)(C)[C@@H](C)OP(=O)C
• Canonical SMILES: CP(=O)O[C@@H](C(C)(C)C)C
• InChI: InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
• InChIKey: QZUGWOMGKDLYKO-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3,3-dimethylbutan-2-yl methylphosphinate
• IUPAC Traditional name: (2R)-3,3-dimethylbutan-2-yl methylphosphinate
• Synonyms: (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE; (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE

Database IDs

• PubChem SID: 160968883; 99444292; 99444293
• PubChem CID: 46937096; 52947808; 46937095

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6735
• LogD (pH = 7.4): 1.6735
• Log P: 1.6735
• Molar Refractivity: 42.9966 cm^3
• Polarizability: 17.603983 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.42
• LOG S: -1.94
• Solubility (Water): 1.87e+00 g/l

DETAILS

DrugBank - DB07821

Drug information: experimental

DrugBank - DB07822

Drug information: experimental