Grundinformationen
- Standard-SMILES
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2- InChIKey
BHUYWUDMVCLHND-UHFFFAOYSA-N- Summenformel
- C17H12Cl2N4O
- Durchschnittliche Molmasse
- 359,2 g/mol
- Monoisotopische Masse
- 358,0388164
Namen und Bezeichner
- Bevorzugter Name
- alpha-Hydroxytriazolam
- IUPAC
- [8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
- Englischer Name
- ALPHA-HYDROXYTRIAZOLAM
- Summenformel
- C17H12Cl2N4O
- Molmasse
- 359.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
37115-45-0- PubChem CID
- 1963
- DTXSID
DTXSID50958284- ChEMBL
CHEMBL3246753- ChEBI
CHEBI:166535- UNII
- J53Y2M2SAH
- EC Number
- 636-834-2
- Nikkaji
- J435.417F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 63,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 491
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 239 · 239-241°C
- Siedepunkt
- 581.7 · 581.7±60.0 °C(Predicted)
- Dichte
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- Flammpunkt
- 9 ℃ · 9℃
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- Löslichkeit
- DMF (Slightly), DMSO (Slightly)
- Aggregatzustand
- White solid.
- pka
- 12.9 · 12.90±0.10(Predicted)
- InChI
- 1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2
- InChIKey
- BHUYWUDMVCLHND-UHFFFAOYSA-N
- SMILES
- OCc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4-n12
- CAS Datenbank
- 37115 · 37115-45-0
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H361 (97.5%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, 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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Regulatorische Informationen
Regulatory Information
4H-1,2,4Triazolo4,3-a1,4benzodiazepine-1-methanol, 8-chloro-6-(2-chlorophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- risk_code
- 20/21/22-63-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
- 22-36-45-36/37-16-7
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralRepr. 2
Chemie und Industrie
Pharmakologische Informationen
Anwendungen
VerwendenA metabolite of Triazolam (T767380).
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