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

• ChemBase ID: 260425
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n12c(nc(c(c1C)CCC(=O)O)C)ccn2
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)ncc2
• InChI: InChI=1S/C11H13N3O2/c1-7-9(3-4-11(15)16)8(2)14-10(13-7)5-6-12-14/h5-6H,3-4H2,1-2H3,(H,15,16)
• InChIKey: KKNZEDKUTOBTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04052038
• PubChem SID: 164316335
• PubChem CID: 4776440

CALCULATED PROPERTIES

• Acid pKa: 3.929458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5153549
• LogD (pH = 7.4): -2.1341963
• Log P: 1.0662211
• Molar Refractivity: 69.4234 cm^3
• Polarizability: 21.98618 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%