3-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)propanenitrile

• ChemBase ID: 88717
• Molecular Formular: C12H22N3O2P
• Molecular Mass: 271.295741
• Monoisotopic Mass: 271.14496359
• SMILES: N(C(C)C)(P(OCCC#N)OCCC#N)C(C)C
• Canonical SMILES: CC(N(P(OCCC#N)OCCC#N)C(C)C)C
• InChI: InChI=1S/C12H22N3O2P/c1-11(2)15(12(3)4)18(16-9-5-7-13)17-10-6-8-14/h11-12H,5-6,9-10H2,1-4H3
• InChIKey: LDHWBEHZLFDXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)propanenitrile
• IUPAC Traditional name: 3-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}propanenitrile
• Synonyms: Bis(2-cyanoethyl) di(prop-2-yl)phosphoramidoite; Bis(2-cyanoethyl) N,N-diisopropylphosphoramidite; Bis(2-cyanoethyl) N,N-bis(isopropyl)phosphoramidite; Bis(2-cyanoethoxy)(diisopropylamino)phosphine, Bis(2-cyanoethoxy)-N,N-diisopropylaminophosphine; Bis(2-cyanoethyl)-N,N-diisopropyl Phosphoramidite

Database IDs

• CAS Number: 102690-88-0
• MDL Number: MFCD00797597
• PubChem SID: 162075636
• PubChem CID: 3626483

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8746856
• LogD (pH = 7.4): -0.32444942
• Log P: 1.1348
• Molar Refractivity: 72.6846 cm^3
• Polarizability: 28.179426 Å^3
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Toxic/Harmful/Irritant/Moisture Sensitive/Store under Argon/Store at -20oC

DETAILS

Apollo Scientific Ltd - OR4200T

A useful phosphorylating reagent.

Toronto Research Chemicals - B420000

A useful phosphorylating reagent.