1-(2-hydroxyethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 266404
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: c12c(n(nc1C)CCO)ncc(c2)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1ncc(c2)C(=O)O)C
• InChI: InChI=1S/C10H11N3O3/c1-6-8-4-7(10(15)16)5-11-9(8)13(12-6)2-3-14/h4-5,14H,2-3H2,1H3,(H,15,16)
• InChIKey: PDPAPEMUZIALNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(2-hydroxyethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09043043
• PubChem SID: 164322314
• PubChem CID: 16770755

CALCULATED PROPERTIES

• Acid pKa: 3.799157
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0418003
• LogD (pH = 7.4): -3.597582
• Log P: -0.44030932
• Molar Refractivity: 67.2248 cm^3
• Polarizability: 21.463425 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%