5-methoxy-1H-imidazo[4,5-b]pyridine-2-thiol

• ChemBase ID: 22361
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12c(ccc(n1)OC)[nH]c(n2)S
• Canonical SMILES: COc1ccc2c(n1)nc([nH]2)S
• InChI: InChI=1S/C7H7N3OS/c1-11-5-3-2-4-6(9-5)10-7(12)8-4/h2-3H,1H3,(H2,8,9,10,12)
• InChIKey: PNYFSMIUARCIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-imidazo[4,5-b]pyridine-2-thiol; 5-methoxy-3H-imidazo[4,5-b]pyridine-2-thiol
• IUPAC Traditional name: 5-methoxy-1H-imidazo[4,5-b]pyridine-2-thiol; 5-methoxy-3H-imidazo[4,5-b]pyridine-2-thiol
• Synonyms: 2-Mercapto-5-methoxyimidazol(4,5-b)pyridine; 5-Methoxy-2H-imidazo[4,5-b]pyridine-2-thione; 1,3-Dihydro-5-methoxy-2H-imidazo[4,5-b]pyridine-2-thione; 2-Mercapto-5-methoxy-3H-imidazo[4,5-b]pyridine; 2-Mercapto-5-methoxyimidazole[4,5-b]pyridine; 2-Mercapto-5-methoxy-3H-imidazo[4,5-b]pyridine; 5-Methoxy-3H-imidazo[4,5-b]pyridine-2-thiol; 2-巯基-5-甲氧-3H-咪唑[4,5-±]吡啶

Database IDs

• CAS Number: 113713-60-3
• EC Number: None
• MDL Number: MFCD06658230
• PubChem SID: 160985668
• PubChem CID: 11126879

CALCULATED PROPERTIES

• Molar Refractivity: 47.024 cm^3
• Polarizability: 18.677467 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.773759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6212336
• LogD (pH = 7.4): 1.4766818
• Log P: 1.6235371

PROPERTIES

Physical Property

• Melting Point: 238-241°C; 238-241°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench/Keep Cold
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%