Xanomeline Impurity 31

CAT: 1299-RM-X011331-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-X011331-01Size:10 mg

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CAS Number

66719-00-4

Synonyms

2-amino-2- (pyridin-2-yl) acetonitrile

Molecular Formula

C7H7N3

Molecular Weight

133.15

Target Alternative Name

Xanomeline

Chemical Information

2-Amino-2-(pyridin-2-YL)acetonitrile

CAS Number	66719-00-4
PubChem CID	16768115
IUPAC Name	2-amino-2-pyridin-2-ylacetonitrile
Molecular Formula	C7H7N3
Molecular Weight	133.15
XLogP	-0.3
Topological Polar Surface Area	62.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	146

SMILES

C1=CC=NC(=C1)C(C#N)N

InChI

InChI=1S/C7H7N3/c8-5-6(9)7-3-1-2-4-10-7/h1-4,6H,9H2

InChIKey

SVBNETJZZSRWDU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 66719-00-4

CID: 16768115

Formula: C7H7N3

MW: 133.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.15
XLogP3	-0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	133.063997236
Monoisotopic Mass	133.063997236
Topological Polar Surface Area	62.7 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	146
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CS-O-63051	Xanomeline Impurity 29
CS-O-61915	Xanomeline impurity 4
CS-O-59491	Xanomeline impurity 27
CS-O-58796	Xanomeline Impurity 7
CS-O-56222	Xanomeline impurity 2
AR-X19853-01	Xanomeline Impurity 3
AR-X19865-01	Xanomeline Impurity 18
AR-X19864-01	Xanomeline Impurity 38
CS-O-63681	Xanomeline Impurity 31
CS-O-62989	Xanomeline Hydroxy Impurity