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Carboxyphosphamide Benzyl Ester-d4

CAT: 0572-TRC-C181357-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C181357-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276302-73-8
Synonyms
3-[[Amino[bis(2-chloroethyl)amino]phosphinyl]oxy]propanoic Acid Phenylmethyl Ester-d4;3-[[Amino[bis(2-chloroethyl)amino]phosphinyl]oxy]propanoic Acid Benzyl Ester-d4;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])(Cl)CN(CC([2H])([2H])Cl)P(=O)(N)OCCC(=O)OCc1ccccc1
Molecular Formula
C14H17D4Cl2N2O4P
Molecular Weight
387.23
Shipping Conditions
Room Temperature

Chemical Information

Carboxyphosphamide Benzyl Ester-d4
CAS Number1276302-73-8
PubChem CID71314552
IUPAC Namebenzyl 3-[amino-[bis(2-chloro-2,2-dideuterioethyl)amino]phosphoryl]oxypropanoate
Molecular FormulaC14H21Cl2N2O4P
Molecular Weight387.2
XLogP1.4
Topological Polar Surface Area81.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count23
Formal Charge0
Complexity389
SMILES
[2H]C([2H])(CN(CC([2H])([2H])Cl)P(=O)(N)OCCC(=O)OCC1=CC=CC=C1)Cl
InChI
InChI=1S/C14H21Cl2N2O4P/c15-7-9-18(10-8-16)23(17,20)22-11-6-14(19)21-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H2,17,20)/i7D2,8D2
InChIKey
URRQYEVJTAKGKS-OSEHSPPNSA-N
Chemical Structure
2D Structure
2D structure of Carboxyphosphamide Benzyl Ester-d4
CAS: 1276302-73-8
CID: 71314552
Formula: C14H21Cl2N2O4P
MW: 387.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.2
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass386.0867065
Monoisotopic Mass386.0867065
Topological Polar Surface Area81.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity389
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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