4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 88481
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)O)n1C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C9H8ClN3O2/c1-4-6-7(10)5(9(14)15)3-11-8(6)13(2)12-4/h3H,1-2H3,(H,14,15)
• InChIKey: LHEUUYZQYKWDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid; 4-Chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• CAS Number: 175201-94-2
• MDL Number: MFCD00067959
• PubChem SID: 162075427
• PubChem CID: 614513

CALCULATED PROPERTIES

• Acid pKa: 3.6886234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85495746
• LogD (pH = 7.4): -2.350439
• Log P: 0.8435975
• Molar Refractivity: 65.7373 cm^3
• Polarizability: 20.940357 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%