3-benzyl-1-(4-methylphenyl)triaz-1-ene

• ChemBase ID: 103053
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: Cc1ccc(cc1)/N=N/NCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)/N=N/NCc1ccccc1
• InChI: InChI=1S/C14H15N3/c1-12-7-9-14(10-8-12)16-17-15-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,15,16)
• InChIKey: IWCGEJKKDAJKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(4-methylphenyl)triaz-1-ene
• IUPAC Traditional name: 3-benzyl-1-(4-methylphenyl)triaz-1-ene
• Synonyms: 1-BENZYL-3-p-TOLYLTRIAZENE

Database IDs

• CAS Number: 17683-09-9
• EC Number: 241-665-9
• PubChem SID: 162090538
• PubChem CID: 87234

CALCULATED PROPERTIES

• Acid pKa: 19.536463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5028963
• LogD (pH = 7.4): 4.5030165
• Log P: 4.503018
• Molar Refractivity: 84.1681 cm^3
• Polarizability: 26.650015 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150454

Reagent used to prepare benzyl esters of amino acids.