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Carbamazepine Impurity 6

CAT: 1596-AR-C06036-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06036-01Size:10 Units
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CAS Number
132648-81-8
Synonyms
1- (3,7-dichloro-10,11-dihydro-5H-dibenzo[b, f]azepin-5-yl) ethan-1-one
Molecular Formula
C16H13Cl2NO
Molecular Weight
306.19
API Name
Carbamazepine

Chemical Information

5H-Dibenz[b,f]azepine, 5-acetyl-3,7-dichloro-10,11-dihydro-
CAS Number132648-81-8
PubChem CID621822
IUPAC Name1-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
Molecular FormulaC16H13Cl2NO
Molecular Weight306.2
XLogP4.4
Topological Polar Surface Area20.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity347
SMILES
CC(=O)N1C2=C(CCC3=C1C=C(C=C3)Cl)C=CC(=C2)Cl
InChI
InChI=1S/C16H13Cl2NO/c1-10(20)19-15-8-13(17)6-4-11(15)2-3-12-5-7-14(18)9-16(12)19/h4-9H,2-3H2,1H3
InChIKey
HMAVFYLOMIJBQR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5H-Dibenz[b,f]azepine, 5-acetyl-3,7-dichloro-10,11-dihydro-
CAS: 132648-81-8
CID: 621822
Formula: C16H13Cl2NO
MW: 306.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.2
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass305.0374194
Monoisotopic Mass305.0374194
Topological Polar Surface Area20.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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