Rilpivirine Nitrile Impurity

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CAT#:1596-AR-R01603-01Size:10 Units

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CAS Number

661489-23-2

Synonyms

(E) -3- (4-amino-3,5-dimethylphenyl) acrylonitrile hydrochloride

Molecular Formula

C11H12N2 HCl

Molecular Weight

172.23 36.46

API Name

Rilpivirine

Chemical Information

(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile Hydrochloride

CAS Number	661489-23-2
PubChem CID	68291229
IUPAC Name	(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;hydrochloride
Molecular Formula	C11H13ClN2
Molecular Weight	208.69
Topological Polar Surface Area	49.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	224

SMILES

CC1=CC(=CC(=C1N)C)/C=C/C#N.Cl

InChI

InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H/b4-3+;

InChIKey

DHBOHGCHPDMVOD-BJILWQEISA-N

Chemical Structure

2D Structure

CAS: 661489-23-2

CID: 68291229

Formula: C11H13ClN2

MW: 208.69

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.69
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	208.0767261
Monoisotopic Mass	208.0767261
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-R10963-01	Rilpivirine (Z) -Nitrile Impurity
AR-R10961-01	Rilpivirine Impurity 4
AR-R10966-01	Rilpivirine Impurity 10
AR-R10960-01	Rilpivirine Impurity 3
AR-R10959-01	Rilpivirine Desmethyl Impurity
AR-R01604-01	Rilpivirine Keto Impurity
AR-R10962-01	Rilpivirine Impurity 6
AR-R01602-01	Rilpivirine Chloro Impurity
AR-R10970-01	Rilpivirine Impurity 11 DiHCl
AR-R01608-01	Rilpivirine Amide-2 Impurity

Catalog	Name
CS-O-45869	Rilpivirine Nitrile Desmethyl impurity
RM-R092212-01	Rilpivirine Impurity 12
RM-R092206-01	Rilpivirine Impurity 6
RM-R092204-01	Rilpivirine Impurity 4
RM-R092208-01	Rilpivirine Impurity 8
RM-R092209-01	Rilpivirine Impurity 9
RM-R092202-01	Rilpivirine Impurity 2
RM-R092214-01	Rilpivirine Impurity 14
RM-R092211-01	Rilpivirine Impurity 11
RM-R092213-01	Rilpivirine Impurity 13