7-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 31298
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: n12c(c(cn2)C(=O)O)nccc1c1sccc1
• Canonical SMILES: OC(=O)c1cnn2c1nccc2c1cccs1
• InChI: InChI=1S/C11H7N3O2S/c15-11(16)7-6-13-14-8(3-4-12-10(7)14)9-2-1-5-17-9/h1-6H,(H,15,16)
• InChIKey: OURWKHLDAVYMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-(2-thienyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 7-Thiophen-2-yl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 7-thien-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 676247-93-1
• MDL Number: MFCD04049989
• PubChem SID: 160994605
• PubChem CID: 4773601

CALCULATED PROPERTIES

• Acid pKa: 3.4666846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36998442
• LogD (pH = 7.4): -1.7305001
• Log P: 1.65493
• Molar Refractivity: 72.9334 cm^3
• Polarizability: 24.358498 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%