Vismodegib Impurity 6

CAT: 1596-AR-V07145-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V07145-01Size:50 Units

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CAS Number

879088-41-2

Synonyms

2-Chloro-4- (methylsulfonyl) benzoic acid

Molecular Formula

C11H9ClN2

Molecular Weight

204.66

API Name

Vismodegib

Chemical Information

4-Chloro-3-(pyridin-2-yl)aniline

CAS Number	879088-41-2
PubChem CID	40151925
IUPAC Name	4-chloro-3-pyridin-2-ylaniline
Molecular Formula	C11H9ClN2
Molecular Weight	204.65
XLogP	2.5
Topological Polar Surface Area	38.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	186

SMILES

C1=CC=NC(=C1)C2=C(C=CC(=C2)N)Cl

InChI

InChI=1S/C11H9ClN2/c12-10-5-4-8(13)7-9(10)11-3-1-2-6-14-11/h1-7H,13H2

InChIKey

QWVLHTCIAZPQAY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 879088-41-2

CID: 40151925

Formula: C11H9ClN2

MW: 204.65

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.65
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	204.0454260
Monoisotopic Mass	204.0454260
Topological Polar Surface Area	38.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	186
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