Crizotinib Impurity 1

CAT: 1596-AR-C08472-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C08472-01Size:10 Units

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CAS Number

877397-70-1

Molecular Formula

C13H9Cl2FN2O3

Molecular Weight

331.12

API Name

Crizotinib

Chemical Information

(R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine

CAS Number	877397-70-1
PubChem CID	49765904
IUPAC Name	3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-nitropyridine
Molecular Formula	C13H9Cl2FN2O3
Molecular Weight	331.12
XLogP	4.2
Topological Polar Surface Area	67.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	372

SMILES

C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H9Cl2FN2O3/c1-7(11-8(14)4-5-9(16)12(11)15)21-10-3-2-6-17-13(10)18(19)20/h2-7H,1H3/t7-/m1/s1

InChIKey

VGDOUCIQKWTGJY-SSDOTTSWSA-N

Chemical Structure

2D Structure

CAS: 877397-70-1

CID: 49765904

Formula: C13H9Cl2FN2O3

MW: 331.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	331.12
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	329.9974257
Monoisotopic Mass	329.9974257
Topological Polar Surface Area	67.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	372
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes