3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrate

• ChemBase ID: 256924
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CCC(=O)O)C.O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C.O
• InChI: InChI=1S/C12H15N3O3.H2O/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3;/h4-5H2,1-3H3,(H,14,18)(H,16,17);1H2
• InChIKey: PIEDSGPHJVNTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrate
• IUPAC Traditional name: 3-{1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrate
• Synonyms: 3-(1,4,6-trimethyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid hydrate

Database IDs

• MDL Number: MFCD11099521
• PubChem SID: 164312834
• PubChem CID: 43810670

CALCULATED PROPERTIES

• Acid pKa: 3.882922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60564893
• LogD (pH = 7.4): -2.085398
• Log P: -0.35064057
• Molar Refractivity: 76.2622 cm^3
• Polarizability: 24.165798 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%