2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 130685
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: COc1cc(ccc1c1[nH]c2cccnc2n1)S(=O)C
• Canonical SMILES: COc1cc(ccc1c1nc2c([nH]1)cccn2)S(=O)C
• InChI: InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)
• InChIKey: XMFCOYRWYYXZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfinyl-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: sulmazole
• Synonyms: Sulmazole; 2-(2-甲氧基-4-[甲基亚磺酰基]苯基)-1H-咪唑并(4,5-b)吡啶; 磺甲唑

Database IDs

• CAS Number: 73384-60-8
• EC Number: 277-406-1
• MDL Number: MFCD00214085
• PubChem SID: 162224963; 24899436
• PubChem CID: 5353

CALCULATED PROPERTIES

• Acid pKa: 9.55105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9668473
• LogD (pH = 7.4): 0.96466315
• Log P: 0.96734977
• Molar Refractivity: 90.3108 cm^3
• Polarizability: 31.318365 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NJ5749500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Pde3a(50678)

Product Information

• Grade: analytical standard, for drug analysis
• Impurities: ≤5% ethanol