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

• ChemBase ID: 256851
• Molecular Formular: C10H11N3O4
• Molecular Mass: 237.21204
• Monoisotopic Mass: 237.07495585
• SMILES: c12c(c(c(c(=O)[nH]1)CC(=O)O)C)c(=O)[nH]n2C
• Canonical SMILES: OC(=O)Cc1c(=O)[nH]c2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C10H11N3O4/c1-4-5(3-6(14)15)9(16)11-8-7(4)10(17)12-13(8)2/h3H2,1-2H3,(H,11,16)(H,12,17)(H,14,15)
• InChIKey: PVQWSVYOYNRFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dimethyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• IUPAC Traditional name: {1,4-dimethyl-3,6-dioxo-2H,7H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• Synonyms: (1,4-dimethyl-3,6-dioxo-2,3,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD11099496
• PubChem SID: 164312761
• PubChem CID: 39869697

CALCULATED PROPERTIES

• Acid pKa: 4.137439
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0572648
• LogD (pH = 7.4): -4.7393513
• Log P: -1.9392648
• Molar Refractivity: 66.8828 cm^3
• Polarizability: 21.455616 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.154

Product Information

• Purity: 95%