4-bromopyrazolo[1,5-a]pyridine-3-carboxylic acid

• ChemBase ID: 289771
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: OC(=O)c1c2n(cccc2Br)nc1
• Canonical SMILES: OC(=O)c1cnn2c1c(Br)ccc2
• InChI: InChI=1S/C8H5BrN2O2/c9-6-2-1-3-11-7(6)5(4-10-11)8(12)13/h1-4H,(H,12,13)
• InChIKey: JFXAXKWHYUASCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyrazolo[1,5-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromopyrazolo[1,5-a]pyridine-3-carboxylic acid
• Synonyms: 4-Bromopyrazolo[1,5-a]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 1356144-48-3
• PubChem SID: 180675302
• PubChem CID: 70700312

CALCULATED PROPERTIES

• Acid pKa: 3.36125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19768739
• LogD (pH = 7.4): -1.4835142
• Log P: 1.9295186
• Molar Refractivity: 60.8569 cm^3
• Polarizability: 19.240767 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%