1-(1H-1,3-benzodiazol-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid dihydrate

• ChemBase ID: 256877
• Molecular Formular: C15H15N5O4
• Molecular Mass: 329.3107
• Monoisotopic Mass: 329.11240399
• SMILES: n1(c2nc3c([nH]2)cccc3)nc(c2c1ncc(c2)C(=O)O)C.O.O
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(C)nn2c1nc2c([nH]1)cccc2.O.O
• InChI: InChI=1S/C15H11N5O2.2H2O/c1-8-10-6-9(14(21)22)7-16-13(10)20(19-8)15-17-11-4-2-3-5-12(11)18-15;;/h2-7H,1H3,(H,17,18)(H,21,22);2*1H2
• InChIKey: ATGNUKXOWSEPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid dihydrate
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid dihydrate
• Synonyms: 1-(1H-benzimidazol-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid dihydrate

Database IDs

• MDL Number: MFCD11099505
• PubChem SID: 164312787
• PubChem CID: 43810667

CALCULATED PROPERTIES

• Acid pKa: 3.6936245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27391452
• LogD (pH = 7.4): -1.2603718
• Log P: 1.0140389
• Molar Refractivity: 78.7746 cm^3
• Polarizability: 31.083447 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%