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

• ChemBase ID: 264445
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c12c(c(cc(n2)C2CC2)C(=O)O)c(nn1CCO)C
• Canonical SMILES: OCCn1nc(c2c1nc(cc2C(=O)O)C1CC1)C
• InChI: InChI=1S/C13H15N3O3/c1-7-11-9(13(18)19)6-10(8-2-3-8)14-12(11)16(15-7)4-5-17/h6,8,17H,2-5H2,1H3,(H,18,19)
• InChIKey: GUSVYNQNXQJZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-(2-hydroxyethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-1-(2-hydroxyethyl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-1-(2-hydroxyethyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09732511
• PubChem SID: 164320355
• PubChem CID: 16785771

CALCULATED PROPERTIES

• Acid pKa: 3.5266552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.396027
• LogD (pH = 7.4): -2.7905724
• Log P: 0.43478137
• Molar Refractivity: 79.2155 cm^3
• Polarizability: 26.166563 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%