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2’-Oxo Ifosfamide-d4

CAT: 0572-TRC-O856952-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O856952-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329497-14-4
Synonyms
2-Chloro-1-[2-[(2-chloroethyl)amino]dihydro-2-oxido-2H-1,3,2-oxazaphosphorin-3(4H)-yl]ethanone-d4; 3-(Chloroacetyl)-N-(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine-d4 2-Oxide;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
[2H]C1(COP(=O)(N(C1([2H])[2H])C(=O)CCl)NCCCl)[2H]
Molecular Formula
C7H9D4Cl2N2O3P
Molecular Weight
279.09
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2'-Oxo Ifosfamide-d4
CAS Number1329497-14-4
PubChem CID71751377
IUPAC Name2-chloro-1-[2-(2-chloroethylamino)-4,4,5,5-tetradeuterio-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]ethanone
Molecular FormulaC7H13Cl2N2O3P
Molecular Weight279.09
XLogP0.8
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity277
SMILES
[2H]C1(COP(=O)(N(C1([2H])[2H])C(=O)CCl)NCCCl)[2H]
InChI
InChI=1S/C7H13Cl2N2O3P/c8-2-3-10-15(13)11(7(12)6-9)4-1-5-14-15/h1-6H2,(H,10,13)/i1D2,4D2
InChIKey
KJRISYCCYWZCOF-RUKOHJPDSA-N
Chemical Structure
2D Structure
2D structure of 2'-Oxo Ifosfamide-d4
CAS: 1329497-14-4
CID: 71751377
Formula: C7H13Cl2N2O3P
MW: 279.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.09
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass278.0291917
Monoisotopic Mass278.0291917
Topological Polar Surface Area58.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity277
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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