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Benzoxepines

Organic heterocyclic compounds that consist of benzene fused with an oxepines; oxepines are a seven-membered ring with one oxygen atom, six carbon atoms, and three double bonds.
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1

11-[3-(Dimethylamino)propyl]-6,11-dihydrocibenz[b,e]oxepin-11-ol, TRC

CAS: 4504-88-5 Chemical Name or Material: (11RS)-11-(3-(Dimethylamino)-propyl)-6,11-dihydrodibenzo(b,e)oxepin-11-ol (Doxepinol) Formula Weight: 297.1729 InChI Formula: InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3 IUPAC Name: 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol Molecular Formula: C19 H23 N O2 Molecular Weight (g/mol): 297.39 Percent Purity: >95% Purity Grade Notes: HPLC Recommended Storage: 4°C SMILES: CN(C)CCCC1(O)c2ccccc2COc3ccccc13 Synonym: (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol

Percent Purity >95%
CAS 4504-88-5
Molecular Weight (g/mol) 297.39
InChI Formula InChI=1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
Chemical Name or Material (11RS)-11-(3-(Dimethylamino)-propyl)-6,11-dihydrodibenzo(b,e)oxepin-11-ol (Doxepinol)
Synonym (11RS)-11-[3-(Dimethylamino)-propyl]-6,11-dihydrodibenzo[b,e]oxepin-11-ol,Doxepin Hydrochloride Imp. B (EP),Doxepinol
SMILES CN(C)CCCC1(O)c2ccccc2COc3ccccc13
Recommended Storage 4°C
Purity Grade Notes HPLC
Molecular Formula C19 H23 N O2
IUPAC Name 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
Formula Weight 297.1729
2

(Z)-Doxepin Hydrochloride, TRC

CAS: 25127-31-5 Chemical Name or Material: (Z)-Doxepin Hydrochloride Formula Weight: 315.139 InChI Formula: 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-; Molecular Formula: C19H22ClNO Molecular Weight (g/mol): 315.84 Recommended Storage: -20°C SMILES: Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13 Synonym: (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv.

CAS 25127-31-5
Molecular Weight (g/mol) 315.84
InChI Formula 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-;
Chemical Name or Material (Z)-Doxepin Hydrochloride
Synonym (3Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-3-(Dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanamine Hydrochloride,(Z)-N,N-dimethyldibenz[b,e]oxepin-delta11(6H),gamma-propylamine Hydrochloride,Dibenz[b,e]oxepin 1-Propanamine deriv.
SMILES Cl.CN(C)CC\C=C/1\c2ccccc2COc3ccccc13
Recommended Storage -20°C
Molecular Formula C19H22ClNO
Formula Weight 315.139
3

N-Desmethyl Asenapine-d4 Hydrochloride, TRC

CAS: 1246820-54-1 Chemical Name or Material: N-Desmethyl Asenapine-d4 Hydrochloride InChI Formula: InChI=1S/C16H14ClNO.ClH/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16;/h1-7,13-14,18H,8-9H2;1H/t13-,14-;/m0./s1/i8D2,9D2; Molecular Formula: C16H11D4Cl2NO Molecular Weight (g/mol): 312.23 Recommended Storage: -20°C SMILES: ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl Synonym: (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride

CAS 1246820-54-1
Molecular Weight (g/mol) 312.23
InChI Formula InChI=1S/C16H14ClNO.ClH/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16;/h1-7,13-14,18H,8-9H2;1H/t13-,14-;/m0./s1/i8D2,9D2;
Chemical Name or Material N-Desmethyl Asenapine-d4 Hydrochloride
Synonym (3aR,12bR)-rel-5-Chloro-2,3,3a,12b-tetrahydro-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrole-d4 Hydrochloride
SMILES ClC1=CC2=C(C=C1)OC3=C(C=CC=C3)[C@@]4([H])[C@@]2([H])C([2H])([2H])NC4([2H])[2H].Cl
Recommended Storage -20°C
Molecular Formula C16H11D4Cl2NO