[amino(but-3-en-1-yloxy)phosphoryl][2-chloro(2H4)ethyl](2-chloroethyl)amine

• ChemBase ID: 163155
• Molecular Formular: C8H17Cl2N2O2P
• Molecular Mass: 275.112541
• Monoisotopic Mass: 274.04046978
• SMILES: O(P(=O)(N(CCCl)CCCl)N)CCC=C
• Canonical SMILES: ClCCN(P(=O)(OCCC=C)N)CCCl
• InChI: InChI=1S/C8H17Cl2N2O2P/c1-2-3-8-14-15(11,13)12(6-4-9)7-5-10/h2H,1,3-8H2,(H2,11,13)
• InChIKey: UBJAZFXJPCTQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(but-3-en-1-yloxy)phosphoryl][2-chloro(^2H₄)ethyl](2-chloroethyl)amine
• IUPAC Traditional name: [amino(but-3-en-1-yloxy)phosphoryl][2-chloro(^2H₄)ethyl](2-chloroethyl)amine
• Synonyms: N,N-Bis(2-chloroethyl)-phosphorodiamidic Acid 3-Butenyl Ester-d4; 3-Butenyl N,N-Bis(2-chloroethyl)phosphorodiamidate-d4; NSC 154039-d4; O-(3-Butenyl)-N,N-bis(2-chloroethyl)phosphorodiamidate-d4

Database IDs

• PubChem SID: 162257290
• PubChem CID: 71314335

CALCULATED PROPERTIES

• Acid pKa: 14.686546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0043478
• LogD (pH = 7.4): 1.0043478
• Log P: 1.0043478
• Molar Refractivity: 64.6027 cm^3
• Polarizability: 25.634125 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B690209

An isotopically labelled analog of an antitumor agent.

REFERENCES

• Moon, Ki-Y., et al.: J. Med. Chem., 38, 848 (1995)