Sinequan

(E)-Doxepin · trans-Doxepin · (E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine · 1-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 mine · (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine · 3-[(11E)-Dibenzo[b,e]oxepin-11(6H)-ylidene]-N,N-dimethyl-1-propaneamine · N,N-Dimethyl-3-[[(E)-6,11-dihydrodibenz[b,e]oxepin]-11-ylidene]propylamine

https://huagongshe.com/ko/chemical/667477

식별자 및 물리적 특성

CAS No.	1668-19-5
분자식	C19H21NO
평균 분자량	279.4 g/mol
단동위원소 질량	279.16231429 g/mol
SMILES	CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey	ODQWQRRAPPTVAG-GZTJUZNOSA-N
PubChem CID	667477
ChEMBL	CHEMBL860
EC No.	964-082-8
DTXSID	DTXSID90859605

화학 및 물리적 성질

XLogP	4.3
극성 표면적	12.5
수소 결합 공여자 수	0
수소 결합 수용자 수	2
회전 가능 결합 수	3
무거운 원자 수	21
형식 전하	0
복잡도	363
의약품	Pharmaceuticals -> Tricyclic Antidepressants (TCAs)Pharmaceuticals -> Listed in ZINC15
Human Drugs	Antidepressants -> Tricyclic antidepressants (TCA)Pharmaceuticals
Dissociation Constants	98.7
Collision Cross Section	164.0 Å² [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: Antidepressants]162.23 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
끓는 점	413.3±44.0 °C(Predicted)
밀도	1.122±0.06 g/cm3(Predicted)
pKa(산도 계수)	9.19±0.28(Predicted)

안전 및 규제

GHS 분류	DangerH301 (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.
규제 정보	REACH registered substance: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine (EC: 964-082-8)
Hazard Classes and Categories	Acute Tox. 3 (100%)