2-Chloro-11-[(2,2,3,3,5,5,6,6-~2~H_8_)piperazin-1-yl]dibenzo[b,f][1,4]oxazepine

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Basic information

CAS: 1189671-27-9
Standard SMILES: [2H]C1([2H])NC([2H])([2H])C([2H])([2H])N(C2=Nc3ccccc3Oc3ccc(Cl)cc32)C1([2H])[2H]
InChIKey: QWGDMFLQWFTERH-UFBJYANTSA-N
Molecular formula: C17H16ClN3O
Average molar mass: 321.8 g/mol
Monoisotopic mass: 321.1484038

Names & identifiers

Preferred name: 2-Chloro-11-[(2,2,3,3,5,5,6,6-~2~H_8_)piperazin-1-yl]dibenzo[b,f][1,4]oxazepine
IUPAC: 8-chloro-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)benzo[b][1,4]benzoxazepine
English name: Amoxapine-d8
Molecular formula: C17H16ClN3O
Molecular weight: 313.78144

Names & synonyms

1189671-27-9DTXSID806756142-Chloro-11-[(2,2,3,3,5,5,6,6-~2~H_8_)piperazin-1-yl]dibenzo[b,f][1,4]oxazepineRefChem:468528DTXCID80626363Amoxapine-d88-chloro-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)benzo[b][1,4]benzoxazepineHY-B0991SMFCD28898472AKOS030241331CS-0202827Asendis-d8

Show more names

Asendin-d8Moxadil-d8Demolox-d8Defanyl-d8CL-67772-d8[2H8]-AmoxapineAmoxapine-D8 solution2-Chloro-11-(1-piperazinyl-d8)dibenz[b.f][1,4]oxazepine

Database identifiers

CAS: 1189671-27-9
PubChem CID

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 36.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 424

Physicochemical properties

Melting point: 175 · 175-1760C
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
color: Off-White to Beige
Major Application: clinical testing
InChI: 1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2/i7D2,8D2,9D2,10D2
InChIKey: QWGDMFLQWFTERH-UFBJYANTSA-N
SMILES: Clc1cc2c(cc1)Oc3c(cccc3)N=C2N4C(C(NC(C4([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H]
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS06,GHS08
Signal word: Danger
Hazard statements: 225 · H225-H301+H311+H331-H370
Precautionary statements: 210 · P210-P280-P302+P352+P312-P304+P340+P311-P370+P378-P403+P235

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS02,GHS06,GHS08
Storage Class: 3 - Flammable liquids
Hazard statements: H225-H301+H311+H331-H370
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
Precautionary statements: P210-P280-P302+P352+P312-P304+P340+P311-P370+P378-P403+P235

Chemistry & industry

Applications

UsesAntidepressant

Related reactions

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Compound notes

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