Basic information
- CAS
1225-56-5- Standard SMILES
CNCCC=C1c2ccccc2COc2ccccc21- InChIKey
HVKCEFHNSNZIHO-UHFFFAOYSA-N- Molecular formula
- C18H19NO
- Average molar mass
- 265.3 g/mol
- Monoisotopic mass
- 265.14666423
Overview
active metabolite if doxepin; RN given refers to cpd without isomeric designation
Names & identifiers
- Preferred name
- Nordoxepin
- IUPAC
- 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
- English name
- Desmethyldoxepin
- Molecular formula
- C18H19NO
- Molecular weight
- 265.35
Names & synonyms
DesmethyldoxepinDemethyldoxepin1225-56-5NordoxepindesmethyldoxepineDesmethyl doxepinN-DesmethyldoxepinMonodesmethyldoxepinF498JSH8RRCHEBI:141547RefChem:234530Dibenz(b,e)oxepin-delta11(6H),gamma-propylamine, N-methyl-
Show more names
Desmethyldoxepin solutionNordoxepin 13CD3(E,Z)-3-(Dibenzo[b,e]oxepin-11(6H)-Doxepin EP Impurity C(Desmethyldoxepine)
J268.169B3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-1-propanamine1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-Desmethyldoxepin (cis/trans)3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amineSCHEMBL9178473DTXSID9075406HVKCEFHNSNZIHO-UHFFFAOYSA-N
Database identifiers
- CAS
1225-56-5- PubChem CID
- 4535
- DTXSID
DTXSID9075406
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 21.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 63 · 63-65℃
- Boiling point
- 408.57 °C · 408.57°C (rough estimate)
- Density
- 1.0629 · 1.0629 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.75 · pKa 9.75(I=0.00 t=25.0) (Uncertain)
- form
- Solid
- color
- White
- Water Solubility
- 104.8 mg/L · 104.8mg/L(25 ºC)
- Major Application
- clinical testing
- InChI
- 1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
- InChIKey
- HVKCEFHNSNZIHO-YBEGLDIGSA-N
- SMILES
- CNCC/C=C1C2=C(C=CC=C2)COC3=C/1C=CC=C3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information1-Propanamine, 3-dibenzb,eoxepin-11(6H)-ylidene-N-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 2
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 11-23/24/25-39/23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
- Storage Class
- 3 - Flammable liquids
- target organs
- Eyes
- Hazard statements
- H225-H301+H311+H331-H370
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- Precautionary statements
- P210-P260-P280-P301+P310-P311
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that contain a fused three-ring moiety and are used in the treatment of depression. These drugs block the uptake of norepinephrine and serotonin into axon terminals and may block some subtypes of serotonin, adrenergic, and histamine receptors. However, the mechanism of their antidepressant effects is not clear because the therapeutic effects usually take weeks to develop and may reflect compensatory changes in the central nervous system.
Applications
UsesDesmethyldoxepin solution may be used as an internal standard in the high performance liquid chromatographic (HPLC) determination of bupivacaine in samples of human serum.
General DescriptionDesmethyldoxpein is the primary urinary metabolite of doxepin, a tricyclic antidepressant used for the treatment of sleep maintenance and sold under trade names such as Silenor and Aponal. This analytical reference standard is suited for use in LC/MS or GC/MS methods for urine drug testing, clinical toxicology, and forensic analysis applications.
Suppliers10 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
2 records
Compound notes
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