2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid

• ChemBase ID: 280088
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: c12n(ncc1C(=O)NCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)CNC(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C11H12N4O3/c1-6-3-7(2)15-10(14-6)8(4-13-15)11(18)12-5-9(16)17/h3-4H,5H2,1-2H3,(H,12,18)(H,16,17)
• InChIKey: NZRNZPXSLUSQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid
• IUPAC Traditional name: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid
• Synonyms: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}formamido)acetic acid

Database IDs

• MDL Number: MFCD11549549
• PubChem SID: 180665619
• PubChem CID: 43170520

CALCULATED PROPERTIES

• Acid pKa: 3.2466748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6989355
• LogD (pH = 7.4): -3.901023
• Log P: -0.46379623
• Molar Refractivity: 73.5745 cm^3
• Polarizability: 23.08989 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%