Ifosfamide impurity A

CAT: 0926-FI174901-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FI174901-02Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

22608-58-8

Smiles

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

Controlled

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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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