ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 88475
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)OCC)n1C)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
• InChIKey: QJXXEUYFFZWYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: ethyl 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

Database IDs

• CAS Number: 20481-15-6
• MDL Number: MFCD00067954
• PubChem SID: 162075423
• PubChem CID: 2736380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6653517
• LogD (pH = 7.4): 1.6654717
• Log P: 1.6654731
• Molar Refractivity: 75.255 cm^3
• Polarizability: 24.833199 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.711

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%