3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonyl chloride

• ChemBase ID: 241038
• Molecular Formular: C7H5BrClN3O2S
• Molecular Mass: 310.5555
• Monoisotopic Mass: 308.8974371
• SMILES: c12n(nc(c1Br)C)cc(S(=O)(=O)Cl)cn2
• Canonical SMILES: Cc1nn2c(c1Br)ncc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5BrClN3O2S/c1-4-6(8)7-10-2-5(15(9,13)14)3-12(7)11-4/h2-3H,1H3
• InChIKey: HZPQWVLVWUMKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonyl chloride
• IUPAC Traditional name: 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonyl chloride
• Synonyms: 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578462
• PubChem SID: 164296948
• PubChem CID: 71756693

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4993333
• LogD (pH = 7.4): 1.4993976
• Log P: 1.4993985
• Molar Refractivity: 70.1821 cm^3
• Polarizability: 23.417875 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.355

Product Information

• Purity: 95%