5-methyl-7-phenyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile

• ChemBase ID: 40647
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: C1(=C(NC(CC(=N1)C)c1ccccc1)C#N)C#N
• Canonical SMILES: N#CC1=C(C#N)N=C(CC(N1)c1ccccc1)C
• InChI: InChI=1S/C14H12N4/c1-10-7-12(11-5-3-2-4-6-11)18-14(9-16)13(8-15)17-10/h2-6,12,18H,7H2,1H3
• InChIKey: GFYHLMBCTFREMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-phenyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-methyl-7-phenyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile
• Synonyms: 5-Methyl-7-phenyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile

Database IDs

• CAS Number: 51802-61-0
• MDL Number: MFCD03791179
• PubChem SID: 162045410
• PubChem CID: 2763570

CALCULATED PROPERTIES

• Acid pKa: 19.391626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2197676
• LogD (pH = 7.4): 1.2198768
• Log P: 1.2198782
• Molar Refractivity: 70.2429 cm^3
• Polarizability: 25.632868 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%