methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 63438
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: n1cc(C(=O)OC)cc2c1[nH]nc2Br
• Canonical SMILES: COC(=O)c1cc2c(Br)n[nH]c2nc1
• InChI: InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-5-6(9)11-12-7(5)10-3-4/h2-3H,1H3,(H,10,11,12)
• InChIKey: JFWYGVDBKVBQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: Methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Database IDs

• CAS Number: 1221288-27-2
• MDL Number: MFCD17016018
• PubChem SID: 162029177
• PubChem CID: 57415852

CALCULATED PROPERTIES

• Acid pKa: 9.019812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4237199
• LogD (pH = 7.4): 1.4138042
• Log P: 1.4238489
• Molar Refractivity: 54.3591 cm^3
• Polarizability: 20.545767 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%