1,3-dibenzyl-1,3-diazinane-5-carbonitrile

• ChemBase ID: 302076
• Molecular Formular: C19H21N3
• Molecular Mass: 291.39014
• Monoisotopic Mass: 291.17354769
• SMILES: c1ccc(cc1)CN1CC(CN(C1)Cc1ccccc1)C#N
• Canonical SMILES: N#CC1CN(CN(C1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H21N3/c20-11-19-14-21(12-17-7-3-1-4-8-17)16-22(15-19)13-18-9-5-2-6-10-18/h1-10,19H,12-16H2
• InChIKey: PSDQOOQJPHTEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl-1,3-diazinane-5-carbonitrile
• IUPAC Traditional name: 1,3-dibenzyl-1,3-diazinane-5-carbonitrile
• Synonyms: 1,3-Dibenzyl-5-cyanohexahydropyrimidine; 1,3-二苄基-5-氰六氢化嘧啶

Database IDs

• CAS Number: 86236-77-3
• MDL Number: MFCD00051959
• Beilstein Number: 5572924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2147298
• LogD (pH = 7.4): 3.3200758
• Log P: 3.3215983
• Molar Refractivity: 89.8931 cm^3
• Polarizability: 35.03158 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%