3-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)propyl(methyl)ammonium chloride
Basic information
- CAS
438-59-5- Standard SMILES
CNCCC=C1c2ccccc2C=Cc2ccccc21.Cl- InChIKey
UZMPCPFDZYTEJG-UHFFFAOYSA-N- Molecular formula
- C19H20ClN
- Average molar mass
- 297.8 g/mol
- Monoisotopic mass
- 297.1284273
Names & identifiers
- Preferred name
- 3-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)propyl(methyl)ammonium chloride
- IUPAC
- N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;hydrochloride
- English name
- 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl(methyl)ammonium chloride
- Molecular formula
- C19H20ClN
- Molecular weight
- 297.8218
Names & synonyms
10,11-Didehydronortriptyline Hydrochloride3-(5H-Dibenzo(a,d)cyclohepten-5-ylidene)propyl(methyl)ammonium chloride3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl(methyl)ammonium chlorideRefChem:493855207-118-3438-59-5Desmethyl Cyclobenzaprine HydrochlorideRo 4-60113-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine Hydrochloride1-Propanamine,3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-,hydrochloride (1:1)N 7068 hydrochlorideN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine;hydrochloride
Show more names
N-Desmethyl CyclobenzaprineNORTRIPTYLINE EP IMPURITY BCyclobenzaprine DesMethyl HClN-Desmethyl Cyclobenzaprine-d3Nortriptyline EP Impurity B HCl
Cyclobenzaprine USP RC B3-(5H-Dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine hydrochloride1-Propanamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N-methyl-, hydrochlorideEINECS 207-118-3Desmethylcyclobenzaprine HClNorproheptatriene Hydrochloride1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-, hydrochlorideDesmethylcyclobenzaprine hydrochloride
Database identifiers
- CAS
438-59-5- PubChem CID
- 9917
- DTXSID
DTXSID70963118- UNII
- VKZ2UCW7RG
- EC Number
- 207-118-3
Properties
Computed structural properties
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 175 · 175-177°C
- Flash point
- 9 ℃ · 9℃
- storage temp.
- 2 · 2-8°C
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- Off-White to Pale Brown
- Major Application
- clinical testing
- InChI
- InChI=1S/C19H19N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-13,20H,6,14H2,1H3;1H
- InChIKey
- UZMPCPFDZYTEJG-UHFFFAOYSA-N
- SMILES
- [NH2+](CC/C=C1\C2=CC=CC=C2C=CC2=CC=CC=C2\1)C.[Cl-]
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H410
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 1
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 2921490002
- risk_code
- 11-23/24/25-39/23/24/25-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- F,T,N
- safety_code
- 16-36/37-45-61
- Storage Class
- 3 - Flammable liquids
- target organs
- Eyes
- Hazard statements
- H302-H410
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Chronic 2Flam. Liq. 2STOT SE 1
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesDesmethyl Cyclobenzaprine (Cyclobenzaprine USP Related Compound B) is a metabolite of Cyclobenzaprine.
UsesDesmethyl Cyclobenzaprine is a metabolite of Cyclobenzaprine.
General DescriptionA certified Snap-N-Spike Solution suitable for cyclobenzaprine testing methods by GC/MS or LC/MS for applications in pain prescription monitoring, forensic analysis, urine drug testing, or clinical toxicology. Also known as norcyclobenzaprine, N-desmethylcyclobenzaprine is the major urinary metabolite of the skeletal muscle relaxant cyclobenzaprine. Cyclobenzaprine, sold under trade names Flexeril, Fexmid, and Amrix, is used to relieve skeletal muscle spasms and associated pain from acute musculoskeletal conditions.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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