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

• ChemBase ID: 61392
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c1(nc2c([nH]1)cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
• InChIKey: BOUOQESVDURNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyridin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(Pyridin-3-yl)-1H-benzo[d]imidazole; 2-(3-Pyridyl)benzimidazole; 2-(3-Pyridyl)-1H-benzimidazole; 2-Pyridin-3-yl-1H-benzimidazole; 2-pyridin-3-yl-1{H}-benzimidazole; 2-(pyridin-3-yl)-1H-1,3-benzodiazole; 2-(3-Pyridyl)benzimidazole; 2-(3-pyridyl)-1h-benzimidazole; 2-(3-吡啶基)苯并咪唑; 2-(3-吡啶基)-1H-苯并咪唑; 2-(3-吡啶基)苯并咪唑

Database IDs

• CAS Number: 1137-67-3
• MDL Number: MFCD00022665
• PubChem SID: 24883218; 162027133
• PubChem CID: 247635

CALCULATED PROPERTIES

• Acid pKa: 11.232799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9552741
• LogD (pH = 7.4): 2.064956
• Log P: 2.0666018
• Molar Refractivity: 67.9132 cm^3
• Polarizability: 24.112494 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-257 °C(lit.); 254-260°C
• Partition Coefficient: 2.049
• Hydrophobicity(logP): 2.324

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 642711

Packaging
5, 25 g in glass bottle