Cotinine-d3

CAT: 1596-AR-C03636-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C03636-04Size:100 Units

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CAS Number

110952-70-0

Synonyms

(+/-) -1- (Methyl-d3) -5- (2-pyridinyl) -2-pyrrolidinone; (+/-) -Cotinine-d3

Molecular Formula

C10H9N2OD3

Molecular Weight

179.24

API Name

Cotinine

Chemical Information

rac-Cotinine-d3

CAS Number	110952-70-0
PubChem CID	16213423
IUPAC Name	5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one
Molecular Formula	C10H12N2O
Molecular Weight	179.23
XLogP	-0.3
Topological Polar Surface Area	33.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	205

SMILES

[2H]C([2H])([2H])N1C(CCC1=O)C2=CN=CC=C2

InChI

InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/i1D3

InChIKey

UIKROCXWUNQSPJ-FIBGUPNXSA-N

Chemical Structure

2D Structure

CAS: 110952-70-0

CID: 16213423

Formula: C10H12N2O

MW: 179.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.23
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	179.113793248
Monoisotopic Mass	179.113793248
Topological Polar Surface Area	33.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	205
Isotope Atom Count	3
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
AR-N08993-01	(±) -Cotinine-N-β-Glucuronide-D3
AR-C03638-01	(-) -Cotinine
AR-C03656-01	Trans-3'-Hydroxy Cotinine-13C-d3 O-Glucuronide
AR-C03637-01	Cotinine-d4
AR-C03641-01	Cotinine-d7
AR-C03643-01	Cotinine N-Glucuronide
AR-C08370-01	Cotinine Impurity 5
AR-C03642-01	Cotinine N-Oxide
AR-C03644-01	(+) -trans-3-Hydroxy Cotinine
AR-C08369-01	Cotinine Impurity 5-d7