2-{3-methyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase ID: 283808
• Molecular Formular: C9H8N4O4
• Molecular Mass: 236.18422
• Monoisotopic Mass: 236.05455476
• SMILES: n1(c2c(c(n1)C)cc([N+](=O)[O-])cn2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2c1ncc(c2)[N+](=O)[O-])C
• InChI: InChI=1S/C9H8N4O4/c1-5-7-2-6(13(16)17)3-10-9(7)12(11-5)4-8(14)15/h2-3H,4H2,1H3,(H,14,15)
• InChIKey: IPVSVIAJDSJJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC Traditional name: {3-methyl-5-nitropyrazolo[3,4-b]pyridin-1-yl}acetic acid
• Synonyms: 2-{3-methyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

Database IDs

• MDL Number: MFCD09473502
• PubChem SID: 180669339
• PubChem CID: 25247548

CALCULATED PROPERTIES

• Acid pKa: 2.9819262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.420443
• LogD (pH = 7.4): -3.3647425
• Log P: -0.19845387
• Molar Refractivity: 67.0856 cm^3
• Polarizability: 21.085463 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%