Cyclobenzaprine Impurity 6 HCl

CAT: 1596-AR-C08576-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C08576-01Size:10 Units

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CAS Number

1614-57-9

Synonyms

3- (5H-dibenzo[a, d][7]annulen-5-yl) -N, N-dimethylpropan-1-amine, hydrochloride (1:1)

Molecular Formula

C20H23N. HCl

Molecular Weight

277.41 36.46

API Name

Cyclobenzaprine

Chemical Information

5H-Dibenzo(a,d)cycloheptene-5-propanamine, N,N-dimethyl-, hydrochloride (1:1)

CAS Number	1614-57-9
PubChem CID	15370
IUPAC Name	dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]azanium chloride
Molecular Formula	C20H24ClN
Molecular Weight	313.9
Topological Polar Surface Area	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	320

SMILES

C[NH+](C)CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.[Cl-]

InChI

InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-11,13-14,20H,7,12,15H2,1-2H3;1H

InChIKey

VBKNNJQOMLOXQL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1614-57-9

CID: 15370

Formula: C20H24ClN

MW: 313.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	313.1597275
Monoisotopic Mass	313.1597275
Topological Polar Surface Area	4.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-C08575-01	Cyclobenzaprine Impurity 2 HCl
AR-C08574-01	Cyclobenzaprine Impurity 2-d3 HCl
AR-A09409-01	Cyclobenzaprine HCl
AR-C03769-01	Cyclobenzaprine-d3 HCl
AR-C03776-01	Cyclobenzaprine-d6 HCl
AR-C03771-01	Cyclobenzaprine-13C-d3 HCl
AR-C08569-01	Cyclobenzaprine Impurity 3
AR-C08570-01	Cyclobenzaprine Impurity 4
AR-C08571-01	Cyclobenzaprine Impurity 5
AR-C03774-01	N-Desmethyl Cyclobenzaprine-d3 HCl

Catalog	Name
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RM-N182002-01	Nortriptyline Hydrochloride EP Impurity B; Cyclobenzaprine USP Rc B
HY-165440	Cyclobenzaprine
CS-CX-00271	Cyclobenzaprine-d6
268809-01	Cyclobenzaprine hydrochloride
C10082-01	Cyclobenzaprine HCl
CS-ED-42276	Cyclobenzaprine-d3
HY-B0740-01	Cyclobenzaprine (hydrochloride)