Sinequan

HCID 667477
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Basic information

CAS
1668-19-5
Standard SMILES
CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey
ODQWQRRAPPTVAG-GZTJUZNOSA-N
Molecular formula
C19H21NO
Average molar mass
279.4 g/mol
Monoisotopic mass
279.16231429

Overview

See also: Doxepin (annotation moved to); Doxepin Hydrochloride (annotation moved to); (Z)-Doxepin (annotation moved to).

Names & identifiers

Preferred name
Sinequan
IUPAC
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
English name
3-[(11E)-Dibenzo[b,e]oxepin-11(6H)-ylidene]-N,N-dimethyl-1-propaneamine
Molecular formula
C19H21NO
Molecular weight
279.38

Names & synonyms

(e)-doxepintrans-doxepinZonalonDoxepin, (E)-Doxepinum [INN-Latin]Doxepina [INN-Spanish]Quitaxon3607-34-9Sinequan (TN)Sinequan(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine851NLB57HQ
Show more names
(E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, (3E)-(3E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propana mine3-[(11E)-Dibenzo[b,e]oxepin-11(6H)-ylidene]-N,N-dimethyl-1-propaneamineN,N-Dimethyl-3-[[(E)-6,11-dihydrodibenz[b,e]oxepin]-11-ylidene]propylamine
CuratinAponalDoxepin [USAN]Doxepine hydrochloride11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz(b,e)oxipinMF 10(3e)-3-(Dibenzo[b,E]oxepin-11(6h)-Ylidene)-N,N-Dimethylpropan-1-AmineDoxepin (INN)

Database identifiers

CAS
1668-19-5、3607-34-9
PubChem CID
667477
DTXSID
DTXSID90859605
ChEMBL
CHEMBL860
UNII
851NLB57HQ
EC Number
964-082-8
Nikkaji
J355.415E

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
12.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
21

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Tricyclic Antidepressants (TCAs)

Pharmaceuticals -> Listed in ZINC15

Human Drugs · 2 items

Antidepressants -> Tricyclic antidepressants (TCA)

Pharmaceuticals

Dissociation Constants · 2 items

9

8.7

Collision Cross Section · 2 items

164.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]

162.23 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Boiling point
413.3 · 413.3±44.0 °C(Predicted)
Density
1.122 · 1.122±0.06 g/cm3(Predicted)
pka
9.19 · 9.19±0.28(Predicted)
FDA UNII
851 NLB57HQ · 851NLB57HQ
REACH Registrations
Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P263, P264, P270, P273, P280, P301+P316, P318, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationREACH registered substance: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine (EC: 964-082-8)
Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

REACH Registrations
Active

Chemistry & industry

Pharmacology

Metabolism/MetabolitesDoxepin has known human metabolites that include Doxepin N-glucuronide.

Uses & manufacturing

Use ClassificationPharmaceuticals

Applications

Uses(E)-Doxepin-d3, is a labeled analogue of (E)-Doxepin (D550005), used clinically to treat anxiety and depression. Doxepin is an antidepressant.

Suppliers5 total

大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]

Related reactions

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Compound notes

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