3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrochloride

• ChemBase ID: 269223
• Molecular Formular: C10H12ClN3O4
• Molecular Mass: 273.67298
• Monoisotopic Mass: 273.05163356
• SMILES: c12c([nH]c(=O)c(c1C)CCC(=O)O)[nH][nH]c2=O.Cl
• Canonical SMILES: OC(=O)CCc1c(=O)[nH]c2c(c1C)c(=O)[nH][nH]2.Cl
• InChI: InChI=1S/C10H11N3O4.ClH/c1-4-5(2-3-6(14)15)9(16)11-8-7(4)10(17)13-12-8;/h2-3H2,1H3,(H,14,15)(H3,11,12,13,16,17);1H
• InChIKey: TWDBAJYQZUYMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{4-methyl-3,6-dioxo-1H,2H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrochloride
• Synonyms: 3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16817522
• PubChem SID: 164325133
• PubChem CID: 50988133

CALCULATED PROPERTIES

• Acid pKa: 4.120255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4912348
• LogD (pH = 7.4): -4.2601624
• Log P: -1.0969619
• Molar Refractivity: 77.202 cm^3
• Polarizability: 21.455616 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.975

Product Information

• Purity: 95%