diethyl (2-methylpyrrolidin-2-yl)phosphonate

• ChemBase ID: 167357
• Molecular Formular: C9H20NO3P
• Molecular Mass: 221.233761
• Monoisotopic Mass: 221.11808014
• SMILES: C1CNC(C1)(C)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C1(C)CCCN1)OCC
• InChI: InChI=1S/C9H20NO3P/c1-4-12-14(11,13-5-2)9(3)7-6-8-10-9/h10H,4-8H2,1-3H3
• InChIKey: UJLWZCRCTUPTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-methylpyrrolidin-2-yl)phosphonate
• IUPAC Traditional name: diethyl 2-methylpyrrolidin-2-ylphosphonate
• Synonyms: P-(2-Methyl-2-pyrrolidinyl)phosphonic Acid Diethyl Ester; 2-Diethoxyphosphinyl-2-methylpyrrolidine; 2-Methyl-2-diethoxyphosphorylpyrrolidine; Diethyl (2-Methylpyrrolidin-2-yl)phosphate

Database IDs

• CAS Number: 157230-68-7
• PubChem SID: 162261490
• PubChem CID: 5007980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7117535
• LogD (pH = 7.4): -0.041212868
• Log P: 1.2414048
• Molar Refractivity: 56.1464 cm^3
• Polarizability: 22.806288 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D444550

A β-Phosphorylated pyrrolidine.