1H-imidazo[4,5-c]pyridine

• ChemBase ID: 65022
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: n1ccc2[nH]cnc2c1
• Canonical SMILES: c1ncc2c(c1)[nH]cn2
• InChI: InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)
• InChIKey: UBOOKRVGOBKDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazo[4,5-c]pyridine; 3H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 1H-imidazo[4,5-B]pyridine; 3H-imidazo[4,5-c]pyridine; 3,5-diazaindole
• Synonyms: 3H-Imidazo[4,5-c]pyridine; 1H-Imidazo[4,5-c]pyridine; 1H-imidazo[4,5-c]pyridine; 5-Azabenzimidazole; 5-azabenzimidazole; 5-氮杂苯并咪唑

Database IDs

• CAS Number: 272-97-9
• MDL Number: MFCD08062980; MFCD00051808
• Beilstein Number: 2601
• PubChem SID: 24879974; 162030761
• PubChem CID: 9227

CALCULATED PROPERTIES

• Acid pKa: 10.942915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03855585
• LogD (pH = 7.4): 0.041678432
• Log P: 0.04183157
• Molar Refractivity: 32.8116 cm^3
• Polarizability: 13.772443 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.); 169 - 171°C; 170-173°C
• Hydrophobicity(logP): 0.662

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

Sigma Aldrich - 561835

Packaging
1 g in glass bottle