6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 17303
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n12c(cc(n1)C(=O)O)ncc(c2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)O
• InChI: InChI=1S/C9H9N3O3/c13-2-1-6-4-10-8-3-7(9(14)15)11-12(8)5-6/h3-5,13H,1-2H2,(H,14,15)
• InChIKey: HEYXKTSVKRVGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 6-(2-Hydroxy-ethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 712319-12-5
• MDL Number: MFCD05997895
• PubChem SID: 160980610
• PubChem CID: 1259795

CALCULATED PROPERTIES

• Acid pKa: 3.134331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1212864
• LogD (pH = 7.4): -3.238626
• Log P: 0.21771729
• Molar Refractivity: 62.2287 cm^3
• Polarizability: 19.072987 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false