Sinequan

HCID 667477CAS 1668-19-5

기본 정보

표준 SMILES: CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
분자식: C19H21NO
평균 분자량: 279.4 g/mol
단동위원소 질량: 279.16231429

개요

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

이름 및 식별자

우선 이름: Sinequan
IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
영어명: 3-[(11E)-Dibenzo[b,e]oxepin-11(6H)-ylidene]-N,N-dimethyl-1-propaneamine
분자식: C19H21NO
분자량: 279.38

이름 및 동의어

(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

이름 더 보기

(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)

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 12.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 363

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Tricyclic Antidepressants (TCAs)

Pharmaceuticals -> Listed in ZINC15

Human Drugs · 2건

Antidepressants -> Tricyclic antidepressants (TCA)

Pharmaceuticals

Dissociation Constants · 2건

8.7

Collision Cross Section · 2건

164.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]

162.23 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

끓는 점: 413.3 · 413.3±44.0 °C(Predicted)
밀도: 1.122 · 1.122±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.19 · 9.19±0.28(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

화학 및 산업

약리 정보

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

용도 및 제조

Use ClassificationPharmaceuticals

공급사5 곳

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]

연결된 노트

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