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

• ChemBase ID: 256246
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c12c(c(nn1C)OC)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: COc1nn(c2c1c(C)c(CCC(=O)O)c(n2)C)C
• InChI: InChI=1S/C13H17N3O3/c1-7-9(5-6-10(17)18)8(2)14-12-11(7)13(19-4)15-16(12)3/h5-6H2,1-4H3,(H,17,18)
• InChIKey: BIOCYHWHURTKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686822
• PubChem SID: 164312156
• PubChem CID: 28819454

CALCULATED PROPERTIES

• Acid pKa: 4.1791844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3951599
• LogD (pH = 7.4): -1.3139127
• Log P: 1.7336682
• Molar Refractivity: 81.4028 cm^3
• Polarizability: 26.957394 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%