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4-Bromophenyl 1,4-diazabicyclo[3.2.1]octane-4-carboxylate structure
4-Bromophenyl 1,4-diazabicyclo[3.2.1]octane-4-carboxylate structure

4-Bromophenyl 1,4-diazabicyclo[3.2.1]octane-4-carboxylate

Iupac Name:4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CAS No.:755037-03-7
Molecular Weight:482.82
1. Names and Identifiers
1.1 Name
4-Bromophenyl 1,4-diazabicyclo[3.2.1]octane-4-carboxylate
1.2 CAS No.
755037-03-7
1.3 CID
11167602
1.4 Molecular Formula
C19H21NO (isomer)
1.5 Inchi
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
1.6 InChkey
FNHKPVJBJVTLMP-UHFFFAOYSA-N
1.7 Canonical Smiles
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
1.8 Isomers Smiles
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
2. Properties
3.1 Melting point
206.0 to 210.0 °C
3.1 Refractive index
1.616
3.1 Precise Quality
482.07700
3.1 PSA
92.35000
3.1 logP
6.22570
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:482.82g/mol
  • Molecular Formula:C19H21NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.2
  • Exact Mass:482.0768807
  • Monoisotopic Mass:482.0768807
  • Complexity:686
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:92.4
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
5. Question & Answer
  • What is Regorafenib? Sep 14 2020
    Figure 1. Chemical formula of regorafenib Regorafenib—a small molecule tyrosine kinase inhibitor, which molecular formula is C21H15ClF4N4O3•H2O, and the molecular weight is 500.83. The chemical structural formula of reforafenib is shown in Figure 1. It is almost insoluble in water, sligh...
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