6-chloro-1,4-dimethyl-3-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 82623
• Molecular Formular: C12H10ClN3S
• Molecular Mass: 263.7459
• Monoisotopic Mass: 263.02839602
• SMILES: n1c(c2c(nc(cc2C)Cl)n1C)c1cccs1
• Canonical SMILES: Clc1cc(C)c2c(n1)n(C)nc2c1cccs1
• InChI: InChI=1S/C12H10ClN3S/c1-7-6-9(13)14-12-10(7)11(15-16(12)2)8-4-3-5-17-8/h3-6H,1-2H3
• InChIKey: JBCXESZTFFEQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,4-dimethyl-3-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 6-chloro-1,4-dimethyl-3-(thiophen-2-yl)pyrazolo[3,4-b]pyridine
• Synonyms: 6-chloro-1,4-dimethyl-3-(2-thienyl)-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 650592-18-0
• MDL Number: MFCD00110098
• PubChem SID: 162069742
• PubChem CID: 574428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7176342
• LogD (pH = 7.4): 3.7176402
• Log P: 3.7176404
• Molar Refractivity: 81.6462 cm^3
• Polarizability: 28.153276 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH