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1H nuclear magnetic resonance spectroscopy (1H NMR) (1-bromo-2-(bromomethyl)benzene)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
13C nuclear magnetic resonance spectroscopy (13C NMR) (1-bromo-2-(bromomethyl)benzene)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR
heteronuclear single quantum coherence (HSQC) ()
No full textdataset for heteronuclear single quantum coherence (HSQC
distortionless enhancement with polarization transfer (DEPT) (2-bromo-3-iodopyridine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
distortionless enhancement with polarization transfer (DEPT) (3-iodopyridin-4-amine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
3-iodopyridin-4-amine
No full textThis is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C5H5IN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8), and canonical SMILES descriptor[cheminf_000007]: Nc1ccncc1I, and by the IUPAC name[cheminf_000107]: 3-iodopyridin-4-amine.
The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-40922
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:
The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:
Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigation
distortionless enhancement with polarization transfer (DEPT) (2-bromonaphthalene)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear single quantum coherence (HSQC) (1,3-dibromopropane)
No full textdataset for heteronuclear single quantum coherence (HSQC
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-WNRIJNCEJH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textIn a vial, 3-azido-5-methyl-1H-pyrazole (50.0 mg, 406 μmol, 1.00 equiv) was dissolved in THF (8.00 mL) and water (8.00 mL) (1:1) and copper;sulfate (13.0 mg, 81.2 μmol, 0.20 equiv), sodium ascorbate (80.5 mg, 406 μmol, 1.00 equiv) and 1-ethynyl-4-methoxybenzene (69.8 mg, 68.5 μL, 528 μmol, 1.30 equiv) were added. The reaction mixture was stirred at 50 °C for 16 hours. For workup, the reaction mixture was diluted in water and extracted three times with methylene chloride. The combined organic phase was washed with water and brine, dried over Na2SO4, filtered and the solvent was removed under reduced pressure
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-BFHMQIVAON-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full textIn a vial, 3-azido-1-benzyl-pyrazole-4-carboxylic acid ethyl ester (43.8 mg, 161 μmol, 1.00 equiv) was dissolved in THF (5.00 mL) and water (5.00 mL) (1:1) and copper;sulfate (5.15 mg, 32.3 μmol, 0.20 equiv), sodium ascorbate (32.0 mg, 161 μmol, 1.00 equiv) and ethynylbenzene (21.4 mg, 23.1 μL, 210 μmol, 1.30 equiv) were added. The reaction mixture was stirred at 50 °C for 16 hours. For work up the reaction mixture was diluted in water and extracted three times with methylene chloride. The combined organic phase was washed with water and brine, dried over Na2SO4 and filtered