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

• ChemBase ID: 84979
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: n1c[nH]c2cccnc12
• Canonical SMILES: c1cnc2c(c1)[nH]cn2
• InChI: InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
• InChIKey: GAMYYCRTACQSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 3H-imidazo[4,5-b]pyridine
• Synonyms: 1H-Imidazo[4,5-b]pyridine; 4-Azabenzimidazole; 4-AZABENZIMIDAZOLE; 3H-Imidazo[4,5-b]pyridine; 4-Aza-1H-benzimidazole; 1H-Imidazo[4,5-b]pyridine; 1H-咪唑并[4,5-b]吡啶; 4-氮杂苯并咪唑

Database IDs

• CAS Number: 273-21-2
• EC Number: 205-987-3
• MDL Number: MFCD00005579
• Beilstein Number: 2600
• PubChem SID: 24891438; 162072095
• PubChem CID: 67504

CALCULATED PROPERTIES

• Acid pKa: 10.5702505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.362755
• LogD (pH = 7.4): 0.36652103
• Log P: 0.36683613
• Molar Refractivity: 34.3844 cm^3
• Polarizability: 13.092959 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-150°C; 148-151 °C(lit.); 148-151°C
• Boiling Point: 140-150°C/0.1mm

Safety Information

• Storage Warning: Irritant
• RTECS: NJ5108000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

MP Biomedicals - 05201726

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A93607

Packaging
1, 5 g in glass bottle