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Rupatadine Impurity 32

CAT: 1299-RM-R459132-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R459132-01Size:10 mg
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CAS Number
169253-15-0
Synonyms
8-chloro-11- (piperidin-4-yl) -11H-benzo[5,6]cyclohepta[1,2-b]pyridine
Molecular Formula
C19H19ClN2
Molecular Weight
310.83
Target Alternative Name
Rupatadine
Product Name Synonym
8-chloro-11- (piperidin-4-yl) -11H-benzo[5,6]cyclohepta[1,2-b]pyridine

Chemical Information

Rupatadine Impurity 36
CAS Number169253-15-0
PubChem CID10662784
IUPAC Name13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Molecular FormulaC19H19ClN2
Molecular Weight310.8
XLogP4
Topological Polar Surface Area24.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity404
SMILES
C1CNCCC1C2C3=C(C=CC4=C2N=CC=C4)C=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-6,9,12-13,18,21H,7-8,10-11H2
InChIKey
SVSXQBQHBNRAPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rupatadine Impurity 36
CAS: 169253-15-0
CID: 10662784
Formula: C19H19ClN2
MW: 310.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.8
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass310.1236763
Monoisotopic Mass310.1236763
Topological Polar Surface Area24.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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