3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 265268
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)nc(c2)O
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(c2)O
• InChI: InChI=1S/C11H13N3O3/c1-6-8(3-4-11(16)17)7(2)14-9(12-6)5-10(15)13-14/h5H,3-4H2,1-2H3,(H,13,15)(H,16,17)
• InChIKey: SBGWVFWDRJOBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-{2-hydroxy-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

Database IDs

• MDL Number: MFCD11982974
• PubChem SID: 164321178
• PubChem CID: 38999989

CALCULATED PROPERTIES

• Acid pKa: 3.6597812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.498047
• LogD (pH = 7.4): -2.5612772
• Log P: 1.3571132
• Molar Refractivity: 71.7178 cm^3
• Polarizability: 22.640299 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%