AG000JRE

1229-29-4 | dimethyl({3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride

AG000JRE

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CAS Number	1229-29-4
Catalog Number	AG000JRE(AGN-PC-0PGUIX)
Chemical Name	dimethyl({3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride
EC Number	214-966-8
IUPAC Name	(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
InChI	InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;
InChI Key	MHNSPTUQQIYJOT-SJDTYFKWSA-N
MDL Number	MFCD00079135
Molecular Formula	C19H22ClNO
Molecular Weight	315.8371
SMILES	C(=C1c2c(COc3c1cccc3)cccc2)CCN(C)C.Cl
UNII	CU61C5RH24
Synonyms	Apo Doxepin, Apo-Doxepin, ApoDoxepin, Aponal, Deptran, Desidox, Doneurin, Doxepia, Doxepin, Doxepin beta, Doxepin Hydrochloride, Doxepin Hydrochloride, Cis-Trans Isomer Mixture (approximately 1:5), Doxepin RPh, Doxepin-RPh, Espadox, Hydrochloride, Doxepin, Mareen, Novo Doxepin, Novo-Doxepin, Prudoxin, Quitaxon, Sinequan, Sinquan, Xepin, Zonalon, Doxepin Hydrochloride, Novoxapin, Aponal, 1229-29-4, Doxepin HCl, Silenor, Toruan, Curatin, Zonalon, Adapin, Doxepine hydrochloride, Novoxapin hydrochloride, Doxepin (Hydrochloride), MF 10 HCl, UNII-CU61C5RH24, Quitaxon, EINECS 214-966-8, Sinequan, NSC-108160, C19H21NO.HCl, MLS000069794, CU61C5RH24, SMR000058230, Sinequan (TN), 1-Propanamine, 3-dibenz(b,e)oxepin-11(6H)ylidene-N,N-dimethyl-, hydrochloride, 11-(3-(Dimethylamino)propylidene)-6,11-dihydrodibenz(b,e)oxepin hydrochloride, N,N-Dimethyldibenz(b,e)oxepin-delta(sup 11(6H),gamma)-propylamine hydrochloride, P-3693A, DSSTox_CID_25145, DSSTox_RID_80701, DSSTox_GSID_45145, Q-201044, Sinequin, 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepine hydrochloride, Dibenz(b,e)oxepin-delta(sup 11(6H),gamma)-propylamine, N,N-dimethyl-, hydrochloride, SR-01000075551, NCGC00015344-03, (e)-doxepin hydrochloride, CAS-1229-29-4, trans-Doxepin hydrochloride, Doxepin Hydrochloride [USAN], MFCD00079135, (3-(6H-dibenzo[c,f]oxepin-11-ylidene)propyl)dimethylamine, chloride, Doxepin hydrochloride (E)-isomer, (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride, Doxepin hydrochloride [USAN:USP], Prestwick_187, Zonalon (TN), Opera_ID_675, AC1O4WGB, Doxepin hydrochloride (USP), SCHEMBL60287, doxepin-hydrochloride-sinequan, 4698-39-9, MLS001148235, MLS002207250, MLS002222181, MLS002548858, CHEBI:4711, Jsp001539, CHEMBL1200462, DTXSID8045145, HMS1568F08, HY-B0725, Tox21_110130, Tox21_500339, BG0175, SBB005916, AKOS015895087, Tox21_110130_1, CCG-220263, CCG-221643, CS-2972, KS-5094, LP00339, NC00447, NCGC00024623-04, NCGC00093778-01, NCGC00093778-02, NCGC00261024-01, CPD000058230, LS-61639, SAM002264608, ST025239, AB0109368, EU-0100339, D 4526, D00814, J10288, 229D294, A804993, I06-0502, SR-01000075551-1, SR-01000075551-5, Doxepin Hydrochloride 1.0 mg/ml in Methanol (as free base), UNII-3U9A0FE9N5 component MHNSPTUQQIYJOT-SJDTYFKWSA-N, Doxepin hydrochloride, European Pharmacopoeia (EP) Reference Standard, Doxepin hydrochloride, United States Pharmacopeia (USP) Reference Standard, (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-1-propanamine hydrochloride, (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethyl-propan-1-amine hydrochloride, (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine hydrochloride, Dibenz(b,e)oxepin-delta11(6H),gamma-propylamine, N,N-dimethyl-, hydrochloride, Dibenz(b,e)oxepin-delta11(6H),gamma-propylamine, N,N-dimethyl-, hydrochloride (8CI), Doxepin for system suitability, European Pharmacopoeia (EP) Reference Standard, Doxepin hydrochloride, ~85% E-isomer basis, >=98% (GC), 15% Z-isomer basis, powder, 1-Propanamine, 3-dibenz(b,e)oxepin-11-(6H)-ylidene-N,N-dimethyl-dimethyl-, hydrochloride, (E)-, Doxepin (E)-isomer, Cidoxepin hydrochloride, UNII-3U9A0FE9N5, C19G21NO.ClH, C19H21NO.ClH, UNII-851NLB57HQ, 3U9A0FE9N5, C19-H21-N-O.Cl-H, CID6419921, 1-Propanamine, 3-dibenz(b,e)oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride, 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride, 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride, (E)-, 1-Propanamine, 3-dibez[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride, Dibenz[b,e]oxepin-.DELTA.11(6H),.gamma.-propylamine, N,N-dimethyl-, hydrochloride, Dibenz[b,e]oxepin-.delta.11(6H),.gamma.-propylamine, N,N-dimethyl-, hydrochloride, (E)-, 1668-19-5,

Complexity	363
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	315.139g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	315.841g/mol
Monoisotopic Mass	315.139g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	12.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅲ
Precautionary statements	P264-P270-P301+P310+P330-P405-P501
UN Code	UN 2811

Certificate of Analysis

Lot Number