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

• ChemBase ID: 5619
• Molecular Formular: C11H16ClO3P
• Molecular Mass: 262.669701
• Monoisotopic Mass: 262.05255868
• SMILES: [P@](=O)(Cl)(C)O[C@H](CC)COc1ccccc1
• 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-/m1/s1
• InChIKey: YEIXDWIEYXZUBR-QLJPJBMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-((2R)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
• IUPAC Traditional name: (R)-((2R)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)
• Synonyms: (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

Database IDs

• PubChem SID: 160969047; 99444461
• PubChem CID: 46937114

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 - DB07990

Drug information: experimental