(2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

• ChemBase ID: 160275
• Molecular Formular: C20H19ClFN3O4
• Molecular Mass: 419.8339632
• Monoisotopic Mass: 419.104812
• SMILES: c12ccc(cc1C(=NCC(N2)CN)c1ccccc1F)Cl.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.NCC1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C16H15ClFN3.C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: SXOTYHIALPUMCE-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine
• IUPAC Traditional name: [7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine; maleic acid
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-Benzodiazepine-2-methanamine; 2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepineSee A615360

Database IDs

• CAS Number: 59467-64-0
• PubChem SID: 162254410
• PubChem CID: 71313307

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A615355

An Intermediate for the synthesis of Midazolam.

REFERENCES

• Walser, A., J. Org. Chem., 43, 936 (1978).