2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 53167
• Molecular Formular: C19H13N5
• Molecular Mass: 311.34002
• Monoisotopic Mass: 311.11709544
• SMILES: c1c(nc(cc1)c1nc2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
• Canonical SMILES: c1cc(nc(c1)c1nc2c([nH]1)cccc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)
• InChIKey: JBKICBDXAZNSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2,6-Di(1H-benzo[d]imidazol-2-yl)pyridine; 2,6-Bis(2-benzimidazolyl)pyridine; 2,6-双(2-苯并咪唑基)吡啶

Database IDs

• CAS Number: 28020-73-7
• MDL Number: MFCD00134500
• PubChem SID: 24863632; 162057930
• PubChem CID: 738986

CALCULATED PROPERTIES

• Acid pKa: 10.1546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1488996
• LogD (pH = 7.4): 4.1486554
• Log P: 4.149331
• Molar Refractivity: 111.1813 cm^3
• Polarizability: 38.807156 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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%; 98%
• Impurities: <2% ethyl alcohol
• Empirical Formula (Hill Notation): C19H13N5

DETAILS

Sigma Aldrich - 379433

Packaging
1 g in glass bottle