7-chloro-3-hydroxy-5-(2H5)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 132276
• Molecular Formular: C15H11ClN2O2
• Molecular Mass: 286.71304
• Monoisotopic Mass: 286.05090528
• SMILES: c1ccc(cc1)C1=NC(C(=O)Nc2c1cc(cc2)Cl)O
• Canonical SMILES: O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl
• InChI: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
• InChIKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-hydroxy-5-(^2H₅)phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one; 7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-3-hydroxy-5-(^2H₅)phenyl-1,3-dihydro-1,4-benzodiazepin-2-one; oxazepam
• Synonyms: Oxazepam-d5 solution; 7-Chloro-1,3-dihydro-3-hydroxy-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one; 7-Chloro-3-hydroxy-5-(phenyl-d5)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Adumbran-d5; Anxiolit-d5; Durazepam-d5; N-Desmethyltemazepam-d5; NSC 169448-d5; Nesontil-d5; Noctazepam-d5; Serepax-d5; Seresta-d5; Wy 3498-d5; Oxazepam-d5; Oxazepam-d5; 去甲羟安定-d5 溶液; 7-氯-1,3-二氢-3-羟基-5-(苯基-d5)-2H-1,4-苯并二氮杂-2-酮; 去甲羟安定-d5

Database IDs

• CAS Number: 65854-78-6
• EC Number: 200-659-6
• MDL Number: MFCD00070369
• PubChem SID: 162226553; 24882048
• PubChem CID: 15558415

CALCULATED PROPERTIES

• Acid pKa: 10.607201
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9232774
• LogD (pH = 7.4): 2.9230137
• Log P: 2.9232807
• Molar Refractivity: 77.8944 cm^3
• Polarizability: 29.1362 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370; H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule IV; Home Office Schedule 4.1; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol
• Grade: analytical standard, for drug analysis
• Isotopic Purity: 98 atom % D

DETAILS

Toronto Research Chemicals - O845702

Labelled Oxazepam. Anxiolytic; muscle relaxant (skeletal); anticonvulsant; ligand for the GABAA receptor benzodiazepinemodulatory site.Controlled substance (depressant).

REFERENCES

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Sisenwine, et al.: Arzneim. Forsch., 22, 682 (1971)
• Shearer, C.M., et al.: Anal. Profiles Drug Subs., 3, 441 (1971)
• Greenblatt, D.J., et al.: Clin. Pharmacokinet., 6, 89 (1971)