6-(2H-1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 250026
• Molecular Formular: C21H14ClN3O4
• Molecular Mass: 407.80656
• Monoisotopic Mass: 407.06728362
• SMILES: c12c(c(cc(n2)c2cc3c(OCO3)cc2)C(=O)O)cnn1Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc2c1nc(cc2C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H14ClN3O4/c22-14-4-1-12(2-5-14)10-25-20-16(9-23-25)15(21(26)27)8-17(24-20)13-3-6-18-19(7-13)29-11-28-18/h1-9H,10-11H2,(H,26,27)
• InChIKey: VSLGGZUGZOVJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(1,3-benzodioxol-5-yl)-1-(4-chlorobenzyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07339043
• PubChem SID: 164305936
• PubChem CID: 4962879

CALCULATED PROPERTIES

• Acid pKa: 3.514697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2338016
• LogD (pH = 7.4): 0.84097475
• Log P: 4.2121835
• Molar Refractivity: 116.2895 cm^3
• Polarizability: 42.051476 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 5.129

Product Information

• Purity: 95%