3-methyl-1,5-bis(4-methylphenyl)pentaaza-1,4-diene

• ChemBase ID: 87129
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: N(=N\c1ccc(cc1)C)/N(/N=N/c1ccc(cc1)C)C
• Canonical SMILES: CN(/N=N/c1ccc(cc1)C)/N=N/c1ccc(cc1)C
• InChI: InChI=1S/C15H17N5/c1-12-4-8-14(9-5-12)16-18-20(3)19-17-15-10-6-13(2)7-11-15/h4-11H,1-3H3
• InChIKey: QYJYKVPNNJFJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,5-bis(4-methylphenyl)pentaaza-1,4-diene
• IUPAC Traditional name: 3-methyl-1,5-bis(4-methylphenyl)pentaaza-1,4-diene
• Synonyms: 3-methyl-1,5-di(4-methylphenyl)pentaza-1,4-diene; 3-Methyl-1,5-di-p-tolyl-1,4-pentazadiene; 3-甲基-1,5-二对甲苯-1,4-五氮二烯

Database IDs

• CAS Number: 41798-81-6
• MDL Number: MFCD00054607
• PubChem SID: 162074245; 24868196
• PubChem CID: 267191

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1758995
• LogD (pH = 7.4): 6.17591
• Log P: 6.17591
• Molar Refractivity: 88.5854 cm^3
• Polarizability: 30.054874 Å^3
• Polar Surface Area: 52.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-142 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3C6H4N=N)2NCH3

DETAILS

Sigma Aldrich - 445681

Packaging
5 g in glass bottle