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(+) -trans-3-Hydroxy Cotinine

CAT: 1596-AR-C03644-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C03644-04Size:100 Units
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CAS Number
34834-67-8
Synonyms
(3R,5S) -3-hydroxy-1-methyl-5- (pyridin-3-yl) pyrrolidin-2-one; (3R,5S) -3-Hydroxy-1-methyl-5- (3-pyridinyl) -2-pyrrolidinone; (3'R,5'S) -3'-Hydroxycotinine; Hydroxycotinine; (3S-trans) -3-Hydroxycotinine
Molecular Formula
C10H12N2O2
Molecular Weight
192.22
API Name
Cotinine

Chemical Information

3'-Hydroxycotinine, trans-

Trans-3-hydroxycotinine is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). It is a member of pyridines, a pyrrolidine alkaloid, a N-alkylpyrrolidine and a member of pyrrolidin-2-ones. It is functionally related to a (-)-cotinine.

CAS Number34834-67-8
PubChem CID107963
IUPAC Name(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
Molecular FormulaC10H12N2O2
Molecular Weight192.21
XLogP-0.9
Topological Polar Surface Area53.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity232
SMILES
CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
InChI
InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1
InChIKey
XOKCJXZZNAUIQN-DTWKUNHWSA-N
Chemical Structure
2D Structure
2D structure of 3'-Hydroxycotinine, trans-
CAS: 34834-67-8
CID: 107963
Formula: C10H12N2O2
MW: 192.21
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.21
XLogP3-0.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass192.089877630
Monoisotopic Mass192.089877630
Topological Polar Surface Area53.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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