2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 87349
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: [nH]1c(nc2c1cccc2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)
• InChIKey: YNFBMDWHEHETJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyridin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1H-Benzimidazol-2-yl)pyridine; 2-(Pyridin-2-yl)-1H-benzimidazole; 2-(2-Pyridyl)benzimidazole; 2-(2-PYRIDYL)BENZIMIDAZOLE; 2-(pyridin-2-yl)-1H-1,3-benzodiazole; 2-(2-吡啶基)苯并咪唑

Database IDs

• CAS Number: 1137-68-4
• EC Number: 214-508-7
• MDL Number: MFCD00005586
• Beilstein Number: 151411
• PubChem SID: 24849338; 162074455
• PubChem CID: 70821

CALCULATED PROPERTIES

• Acid pKa: 10.486802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4522097
• LogD (pH = 7.4): 2.4521372
• Log P: 2.4524522
• Molar Refractivity: 67.5412 cm^3
• Polarizability: 24.119684 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 218-220 °C(lit.); 221-225°C
• Hydrophobicity(logP): -0.473

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98+%
• Empirical Formula (Hill Notation): C12H9N3

DETAILS

MP Biomedicals - 05218232

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155101

Packaging
5 g in glass bottle

REFERENCES

• Reagent for determination of Ga, In and Zn: Anal. Chim. Acta, 45, 425 (1969).