CAS 4547-02-8 Thionordiazepam (HCID 826706)

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Basic information

CAS: 4547-02-8
Standard SMILES: S=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: ULILTJWAJZIROM-UHFFFAOYSA-N
Molecular formula: C15H11ClN2S
Average molar mass: 286.8 g/mol
Monoisotopic mass: 286.03314703

Names & identifiers

Preferred name: Thionordiazepam
IUPAC: 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
English name: BENZP-DINITRIDE-THIO-KETONE
Molecular formula: C15H11ClN2S
Molecular weight: 286.78

Names & synonyms

4547-02-8ThionordiazepamThionordazepamDemethylsulazepam7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-ThioneU953L6ZT3X7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-thione2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-DTXSID201342681RefChem:897858DTXCID401771664610-252-9

Show more names

Alprazolam Impurity 17BENZP-DINIRIDE-THIO-KETONEBenzodiazepines Intermediate 17-Chloro-5-phenyl-1H-benzo[e][1,4]diazepine-2(3H)Benzp-Dinitride-Thio-Ketone supplier in China in stock7-CHloro-5-phenyl-1H-benzo [1,4] diazepine-2(3H)-thione

7-Chloro-5-phenyl-1H-benzo[e][1,4]diazepine-2(3H)-thioneBenzp-dinitride-thio-ketone7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thioneC15H11ClN2S34099-69-97-CHLORO-5-PHENYL-1H-BENZO[E]-[1,4]DIAZEPINE-2(3H)-THIONEUNII-U953L6ZT3XCHEMBL1492697

Database identifiers

CAS: 4547-02-8
PubChem CID: 826706
DTXSID: DTXSID201342681
ChEMBL: CHEMBL1492697
UNII: U953L6ZT3X
EC Number: 610-252-9
Nikkaji: J506.211J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 376

Physicochemical properties

Melting point: 256 · 256-258C (dec.)
Boiling point: 408.9 · 408.9±55.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 15 mg/ml; · DMF: 15 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 10 mg/ml; Ethanol: 1 mg/ml
form: A crystalline solid
pka: 9.72 · 9.72±0.40(Predicted)
FDA UNII: 953 L6ZT3X · U953L6ZT3X
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210-P403+P235
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.

Not Classified

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 19-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20750

Hazard Classes and CategoriesNot Classified

Safety data

Signal word: Danger
Symbol(GHS): GHS02
Hazard statements: H225
REACH Registrations: Active
Precautionary statements: P210-P403+P235

Chemistry & industry

Applications

Uses7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione (cas# 4547-02-8) is a positive allosteric modulator for the muscarinic M1 receptor, which could be a potential treament for the Alzheimer's disease or Schizophrenia.