[7-chloro-5-(2-fluorophenyl)-2,3-dihydro(2-13C)-1H-1,4-benzodiazepin-2-yl]methanamine

• ChemBase ID: 160276
• Molecular Formular: C16H15ClFN3
• Molecular Mass: 304.75445804
• Monoisotopic Mass: 304.09720823
• SMILES: c12ccc(cc1C(=NC[13CH](N2)CN)c1ccccc1F)Cl
• Canonical SMILES: NC[13CH]1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C16H15ClFN3/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18/h1-7,11,21H,8-9,19H2/i11+1
• InChIKey: LSQOUBKWMBDIPL-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-chloro-5-(2-fluorophenyl)-2,3-dihydro(2-^1^3C)-1H-1,4-benzodiazepin-2-yl]methanamine
• IUPAC Traditional name: [7-chloro-5-(2-fluorophenyl)-2,3-dihydro(2-^1^3C)-1H-1,4-benzodiazepin-2-yl]methanamine
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-Benzodiazepine-2-methanamine Dimaleate; 2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine Dimaleate

Database IDs

• CAS Number: 59469-29-3
• PubChem SID: 162254411
• PubChem CID: 45038138

CALCULATED PROPERTIES

• Acid pKa: 12.034306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7940308
• LogD (pH = 7.4): 0.5892615
• Log P: 2.9797194
• Molar Refractivity: 84.4533 cm^3
• Polarizability: 31.441523 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 179-181°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A615360

Midazolam intermediate.

REFERENCES

• Dundee, J., et al.: Drugs, 28, 519 (1984)
• Carrillo, J., et al.: Ther. Drug Monit., 20, 319 (1984)
• McIntyre, I., et al.: J. Anal. Toxicol., 17, 202 (1984)