2-(pyridin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 61393
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1(nc2c([nH]1)cccc2)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H9N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
• InChIKey: UYWWLYCGNNCLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyridin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-Pyridyl)benzimidazole; 2-Pyridin-4-yl-1H-benzimidazole; 2-(4-吡啶基)苯并咪唑

Database IDs

• CAS Number: 2208-59-5
• MDL Number: MFCD00453948
• PubChem SID: 162027134
• PubChem CID: 247634

CALCULATED PROPERTIES

• Acid pKa: 11.419464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9135852
• LogD (pH = 7.4): 2.0643034
• Log P: 2.0666018
• Molar Refractivity: 67.9132 cm^3
• Polarizability: 24.109293 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-221°C
• Partition Coefficient: 2.05

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%