Ifosfamide mustard

CAT: 0024-sc-506140Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-506140Size:10 mg

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CAS Number

31645-39-3

Chemical Information

Palifosfamide

Isophosphamide mustard is a phosphorodiamide.

CAS Number	31645-39-3
PubChem CID	100427
IUPAC Name	bis(2-chloroethylamino)phosphinic acid
Molecular Formula	C4H11Cl2N2O2P
Molecular Weight	221.02
XLogP	-0.4
Topological Polar Surface Area	61.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	134

SMILES

C(CCl)NP(=O)(NCCCl)O

InChI

InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)

InChIKey

BKCJZNIZRWYHBN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 31645-39-3

CID: 100427

Formula: C4H11Cl2N2O2P

MW: 221.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.02
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	219.9935200
Monoisotopic Mass	219.9935200
Topological Polar Surface Area	61.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-218590	Ifosfamide
sc-506141	Cyclophosphamide mustard
sc-280817	Ifosfamide-d4
sc-281685	Acetylethylcholine mustard hydrochloride
sc-215770A	Quinacrine mustard dihydrochloride
sc-215770	Quinacrine mustard dihydrochloride
sc-281685A	Acetylethylcholine mustard hydrochloride
sc-478225	2′-Oxo Ifosfamide
sc-478755	2′-Oxo Ifosfamide-d4

Catalog	Name
A2097-5.1	Ifosfamide