6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 37982
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12c(cnn1cc(cn2)Br)C(=O)O
• Canonical SMILES: Brc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C7H4BrN3O2/c8-4-1-9-6-5(7(12)13)2-10-11(6)3-4/h1-3H,(H,12,13)
• InChIKey: OKAAFIKHHROVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 6-Bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 912773-22-9
• MDL Number: MFCD12028406
• PubChem SID: 161001289
• PubChem CID: 25220793

CALCULATED PROPERTIES

• Acid pKa: 3.4670584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9454375
• LogD (pH = 7.4): -2.3060718
• Log P: 1.0793082
• Molar Refractivity: 58.6526 cm^3
• Polarizability: 17.881346 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.267

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%