bis(pyridin-2-yl)-1,2,4,5-tetrazine

• ChemBase ID: 145938
• Molecular Formular: C12H8N6
• Molecular Mass: 236.23212
• Monoisotopic Mass: 236.08104429
• SMILES: c1ccnc(c1)c1nnc(nn1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1nnc(nn1)c1ccccn1
• InChI: InChI=1S/C12H8N6/c1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10/h1-8H
• InChIKey: JFBIRMIEJBPDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-2-yl)-1,2,4,5-tetrazine
• IUPAC Traditional name: bis(pyridin-2-yl)-1,2,4,5-tetrazine
• Synonyms: 3,6-Di-2-pyridyl-1,2,4,5-tetrazine; 3,6-二-2-吡啶基-1,2,4,5-四嗪

Database IDs

• CAS Number: 1671-87-0
• MDL Number: MFCD00121717
• PubChem SID: 162240138; 24865200
• PubChem CID: 315109

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3308445
• LogD (pH = 7.4): 1.3308582
• Log P: 1.3308585
• Molar Refractivity: 89.1914 cm^3
• Polarizability: 25.577238 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 °C (dec.)(lit.); 225°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H8N6

DETAILS

Sigma Aldrich - 403547

Packaging
1, 5 g in glass bottle