N,N′-Bis(2-chloroethyl)phosphorodiamidic acid

C4H11Cl2N2O2PCAS 31645-39-3221.02 g/mol

Open in Covalent MOL file
OPOHNHClNHCl
Alkyl halide

Properties

Molecular formula
C4H11Cl2N2O2P
Molar mass
221.02 g/mol
Exact mass
219.9935 Da
Melting point
106–107 °C
logP
0.74Crippen estimate
Polar surface area
61.4 Ų
H-bond donors / acceptors
3 / 1
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
31645-39-3
SMILES
O=P(O)(NCCCl)NCCCl
InChIKey
BKCJZNIZRWYHBN-UHFFFAOYSA-N
InChI
InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)

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Names and synonyms

9 names
  • Phosphorodiamidic acid, N,N′-bis(2-chloroethyl)-
  • N1,N2-Bis(2-chloroethyl)phosphoric acid diamide
  • N,N′-Di(2-chloroethyl)phosphorodiamidic acid
  • Isophosphoramide mustard
  • Ifosfamide mustard
  • NSC 297900
  • ZIO 201
  • IPM
  • Palifosfamide

Work with N,N′-Bis(2-chloroethyl)phosphorodiamidic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethephon16672-87-037 % similar Ifosfamide3778-73-234 % similar Bis(2-chloroethyl)amine hydrochloride821-48-731 % similar 2'-Oxo ifosfamide72578-71-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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