Ifosfamide Impurity A

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CAS Number

22608-58-8

Synonyms

3- ((2-chloroethyl) amino) propyldihydrogenphosphate; 3-[ (2-Chloroethyl) amino]-1-propanol Dihydrogen Phosphate (Ester) ; 3- ((2-Chloroethyl) amino) propyl Dihydrogen Phosphate

Molecular Formula

C5H13ClNO4P

Molecular Weight

217.59

API Name

Ifosfamide

Chemical Information

1-Propanol, 3-((2-chloroethyl)amino)-, dihydrogen phosphate (ester)

CAS Number	22608-58-8
PubChem CID	10608828
IUPAC Name	3-(2-chloroethylamino)propyl dihydrogen phosphate
Molecular Formula	C5H13ClNO4P
Molecular Weight	217.59
XLogP	-3.3
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	150

SMILES

C(CNCCCl)COP(=O)(O)O

InChI

InChI=1S/C5H13ClNO4P/c6-2-4-7-3-1-5-11-12(8,9)10/h7H,1-5H2,(H2,8,9,10)

InChIKey

PITFYGYGJBKWBD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22608-58-8

CID: 10608828

Formula: C5H13ClNO4P

MW: 217.59

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	217.59
XLogP3	-3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	217.0270726
Monoisotopic Mass	217.0270726
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150
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

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Catalog	Name
FI174901-01	Ifosfamide impurity A
RM-I061511-01	Ifosfamide Impurity 11
RM-I061513-01	Ifosfamide Impurity 13
RM-I061501-01	Ifosfamide EP Impurity A
RM-I061515-01	Ifosfamide Impurity 15
RM-I061516-01	Ifosfamide Impurity 16
RM-I061512-01	Ifosfamide Impurity 12
RM-I061510-01	Ifosfamide Impurity 10
RM-I061514-01	Ifosfamide Impurity 14
RM-I061517-01	Ifosfamide Impurity 17

Ifosfamide Impurity A

Chemical Information

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