alpha-Hydroxyalprazolam

HCID 162244CAS 37115-43-8

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Grundinformationen

Standard-SMILES: OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N
Summenformel: C17H13ClN4O
Durchschnittliche Molmasse: 324,8 g/mol
Monoisotopische Masse: 324,07778872

Überblick

Alpha-Hydroxyalprazolam is a triazolobenzodiazepine.

Namen und Bezeichner

Bevorzugter Name: alpha-Hydroxyalprazolam
IUPAC: (8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
Englischer Name: ALPHA-HYDROXYALPRAZOLAM
Summenformel: C17H13ClN4O
Molmasse: 324.76

Namen und Synonyme

alpha-Hydroxyalprazolam37115-43-8V7J2Z5Y50UDTXSID601906134H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine-1-methanol, 8-chloro-6-phenyl-U-40125RefChem:555751DTXCID001131041-Hydroxy Alprazolam(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol,8-chloro-6-phenyl-1-Hydroxy Alprazolam (1.0 mg/mL in Methanol)

Weitere Namen anzeigen

8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-methanolα-HydroxyalprazolamA-HYDROXYALPRAZOLAMα-hydroxy AlprazolamPiraxostat Impurity 27-hydroxy Alprazolam (CRM)α-hydroxy Alprazolam (CRM)alpha-Hydroxyalprazolam solutionα-hydroxyalprazolam Solution, 100ppm

UNII-V7J2Z5Y50Ualpha-Hydroxyalprazolam; -[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-1-methanol, 8-chloro-6-phenyl-; 1-Hydroxyalprazolam; 1'-Hydroxyalprazolam; 6-Phenyl-8-chloro-4H-s-triazolo[4,3-a]benzodiazepine-1-methanol; U 40125beta-hydroxyalprazolam?-hydroxy Alprazolam|A-Hydroxy alprazolam?-Hydroxyalprazolam-d5.alpha.-hydroxy-alprazolam1-HYDROXYALPRAZOLAM

Datenbank-Bezeichner

CAS: 37115-43-8
PubChem CID: 162244
DTXSID: DTXSID60190613
ChEMBL: CHEMBL3246317
ChEBI: CHEBI:192657
UNII: V7J2Z5Y50U
EC Number: 636-833-7
Nikkaji: J400.844H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 23
Formalladung: 0
Komplexität: 454

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Benzodiazepines

Collision Cross Section173.3 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-134°C
Flammpunkt: 9 ℃ · 9℃
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: 20 mg/mL, · methylene chloride: ~20 mg/mL, clear, colorless to faintly yellow
Aggregatzustand: powder
Farbe: white to off-white
Major Application: clinical testing
InChI: 1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N
SMILES: OCc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
risk_code: 20/21/22-39/23/24/25-23/24/25-11
hazard_code: Xn,T,F
safety_code: 36-45-36/37-16-7
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1