1-(2-chloroacetyl)-4,6-dimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase ID: 249309
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: n1(c2c(c(=O)[nH]1)c(cc(n2)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)n1[nH]c(=O)c2c1nc(C)cc2C
• InChI: InChI=1S/C10H10ClN3O2/c1-5-3-6(2)12-9-8(5)10(16)13-14(9)7(15)4-11/h3H,4H2,1-2H3,(H,13,16)
• InChIKey: CXZCOJJJQGZASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-4,6-dimethyl-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC Traditional name: 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
• Synonyms: 1-(chloroacetyl)-4,6-dimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

Database IDs

• MDL Number: MFCD06655694
• PubChem SID: 164305219
• PubChem CID: 4962266

CALCULATED PROPERTIES

• Acid pKa: 5.870426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5672055
• LogD (pH = 7.4): -0.15395238
• Log P: 0.7017459
• Molar Refractivity: 59.1611 cm^3
• Polarizability: 21.90495 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%