Carboxyphosphamide Benzyl Ester

CAT: 0024-sc-504678Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-504678Size:25 mg

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CAS Number

37979-67-2

Chemical Information

Carboxyphosphamide Benzyl Ester

CAS Number	37979-67-2
PubChem CID	314986
IUPAC Name	benzyl 3-[amino-[bis(2-chloroethyl)amino]phosphoryl]oxypropanoate
Molecular Formula	C14H21Cl2N2O4P
Molecular Weight	383.2
XLogP	1.4
Topological Polar Surface Area	81.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Heavy Atom Count	23
Formal Charge	0
Complexity	389

SMILES

C1=CC=C(C=C1)COC(=O)CCOP(=O)(N)N(CCCl)CCCl

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)

InChIKey

URRQYEVJTAKGKS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 37979-67-2

CID: 314986

Formula: C14H21Cl2N2O4P

MW: 383.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	383.2
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	382.0615995
Monoisotopic Mass	382.0615995
Topological Polar Surface Area	81.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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