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3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine

  • Name 3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine
  • EINECSN/A
  • CAS No. 114040-06-1
  • Density2.162 g/cm3
  • PSA30.19000
  • LogP2.79860
  • SolubilityN/A
  • Melting Point73-75 °C
  • FormulaC6H2BrCl2N3
  • Boiling PointN/A
  • Molecular Weight266.91
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 114040-06-1 (Pyrazolo[1,5-a]pyrimidine, 3-bromo-5,7-dichloro-)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data12

3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine Specification

The 3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine, with CAS registry number 114040-06-1, belongs to the following product category: API intermediates. It has the systematic name of 3-bromo-5,7-dichloro-pyrazolo[1,5-a]pyrimidine. And the chemical formula of this chemical is C6H2BrCl2N3.

Physical properties of 3-Bromo-5,7-dichloropyrazolo[1,5-a]pyrimidine: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.313; (4)ACD/LogD (pH 7.4): 3.313; (5)ACD/BCF (pH 5.5): 194.046; (6)ACD/BCF (pH 7.4): 194.046; (7)ACD/KOC (pH 5.5): 1511.09; (8)ACD/KOC (pH 7.4): 1511.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.19 Å2; (13)Index of Refraction: 1.782; (14)Molar Refractivity: 51.916 cm3; (15)Molar Volume: 123.469 cm3; (16)Polarizability: 20.581×10-24cm3; (17)Surface Tension: 65.534 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(nc2c(cnn2c1Cl)Br)Cl
(2)InChI: InChI=1/C6H2BrCl2N3/c7-3-2-10-12-5(9)1-4(8)11-6(3)12/h1-2H
(3)InChIKey: CJIKMWXLGRVJMI-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H2BrCl2N3/c7-3-2-10-12-5(9)1-4(8)11-6(3)12/h1-2H
(5)Std. InChIKey: CJIKMWXLGRVJMI-UHFFFAOYSA-N

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