(R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)

• ChemBase ID: 6032
• Molecular Formular: C11H16ClO3P
• Molecular Mass: 262.669701
• Monoisotopic Mass: 262.05255868
• SMILES: [P@](=O)(C)(O[C@@H](CC)COc1ccccc1)Cl
• Canonical SMILES: CC[C@H](O[P@@](=O)(Cl)C)COc1ccccc1
• InChI: InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1
• InChIKey: YEIXDWIEYXZUBR-MGPLVRAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
• IUPAC Traditional name: (R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
• Synonyms: (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE

Database IDs

• PubChem SID: 160969457; 99444890
• PubChem CID: 46937149

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8174808
• LogD (pH = 7.4): 2.8174808
• Log P: 2.8174808
• Molar Refractivity: 64.727 cm^3
• Polarizability: 26.097172 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.24
• LOG S: -2.5
• Solubility (Water): 8.22e-01 g/l

DETAILS

DrugBank - DB08419

Drug information: experimental