diethyl [amino(phenyl)methyl]phosphonate hydrochloride

• ChemBase ID: 146242
• Molecular Formular: C11H19ClNO3P
• Molecular Mass: 279.700221
• Monoisotopic Mass: 279.07910778
• SMILES: CCOP(=O)(C(c1ccccc1)N)OCC.Cl
• Canonical SMILES: CCOP(=O)(C(c1ccccc1)N)OCC.Cl
• InChI: InChI=1S/C11H18NO3P.ClH/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10;/h5-9,11H,3-4,12H2,1-2H3;1H
• InChIKey: XMRSFMWMNXQRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [amino(phenyl)methyl]phosphonate hydrochloride
• IUPAC Traditional name: diethyl amino(phenyl)methylphosphonate hydrochloride
• Synonyms: (Aminophenylmethyl)phosphonic acid diethyl ester hydrochloride; NSC 113536; Diethyl (α-aminobenzyl)phosphonate hydrochloride; 二乙基(α-氨基苄基)膦酸酯 盐酸盐

Database IDs

• CAS Number: 16656-50-1
• MDL Number: MFCD00101298
• PubChem SID: 24870697; 162240441
• PubChem CID: 2784283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5702812
• LogD (pH = 7.4): 1.1583757
• Log P: 1.8657416
• Molar Refractivity: 63.4046 cm^3
• Polarizability: 25.728888 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(NH2)P(O)(OC2H5)2 · HCl

DETAILS

Sigma Aldrich - 471097

Packaging
1 g in glass bottle
Application
Reactant for:
• Synthesis of phosphonopeptides1
• reaction with phosphorous pentachloride2