(2E)-3-{6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid

• ChemBase ID: 280050
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: c12c(c(nn2C)C)cc(c(n1)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc2c(C)nn(c2nc1Cl)C
• InChI: InChI=1S/C11H10ClN3O2/c1-6-8-5-7(3-4-9(16)17)10(12)13-11(8)15(2)14-6/h3-5H,1-2H3,(H,16,17)/b4-3+
• InChIKey: OEDMRZLVACHJOH-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{6-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl}prop-2-enoic acid
• Synonyms: 3-(6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD08691398
• PubChem SID: 180665581
• PubChem CID: 16228661

CALCULATED PROPERTIES

• Acid pKa: 3.8134506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01086765
• LogD (pH = 7.4): -1.5725954
• Log P: 1.5824428
• Molar Refractivity: 76.5443 cm^3
• Polarizability: 24.460588 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%