7-chloro-5-(4-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 130680
• Molecular Formular: C15H10Cl2N2O
• Molecular Mass: 305.1587
• Monoisotopic Mass: 304.01701831
• SMILES: c1cc(ccc1C1=NCC(=O)Nc2c1cc(cc2)Cl)Cl
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10Cl2N2O/c16-10-3-1-9(2-4-10)15-12-7-11(17)5-6-13(12)19-14(20)8-18-15/h1-7H,8H2,(H,19,20)
• InChIKey: XKAHDJVCUSNHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(4-chlorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(4-chlorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: Desmethyl-4′-chlorodiazepam; 7-氯-5-(4-氯苯基)-1,3-二氢-2H-1,4-苯并二氮杂-2-酮; 脱甲基Ro 05-4864; 脱甲基-4′-氯地西泮

Database IDs

• MDL Number: MFCD00153781
• PubChem SID: 162224958; 24892415
• PubChem CID: 623918

CALCULATED PROPERTIES

• Acid pKa: 12.299827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8157485
• LogD (pH = 7.4): 3.816056
• Log P: 3.816065
• Molar Refractivity: 81.5008 cm^3
• Polarizability: 30.367355 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: insoluble
• Apperance: light tan solid

Safety Information

• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: >96%

DETAILS

Sigma Aldrich - C150

Application
放射性同位素标记的氯地西泮的前体