Isocaffeine
Modify Date: 2025-08-25 20:01:56
Isocaffeine structure
|
Common Name | Isocaffeine | ||
|---|---|---|---|---|
| CAS Number | 519-32-4 | Molecular Weight | 194.191 | |
| Density | 1.5±0.1 g/cm3 | Boiling Point | 416.8±37.0 °C at 760 mmHg | |
| Molecular Formula | C8H10N4O2 | Melting Point | 288-290ºC (dec.) | |
| MSDS | Chinese USA | Flash Point | 205.9±26.5 °C | |
| Name | 1,3,9-trimethylpurine-2,6-dione |
|---|---|
| Synonym | More Synonyms |
| Density | 1.5±0.1 g/cm3 |
|---|---|
| Boiling Point | 416.8±37.0 °C at 760 mmHg |
| Melting Point | 288-290ºC (dec.) |
| Molecular Formula | C8H10N4O2 |
| Molecular Weight | 194.191 |
| Flash Point | 205.9±26.5 °C |
| Exact Mass | 194.080383 |
| PSA | 61.82000 |
| LogP | -0.13 |
| Vapour Pressure | 0.0±1.0 mmHg at 25°C |
| Index of Refraction | 1.679 |
| InChIKey | LPHGQDQBBGAPDZ-UHFFFAOYSA-N |
| SMILES | Cn1c(=O)c2ncn(C)c2n(C)c1=O |
| Storage condition | Room temp |
| Water Solubility | H2O: >20mg/mL |
| Personal Protective Equipment | Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter |
|---|---|
| Hazard Codes | Xi |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 3 |
| HS Code | 2933990090 |
| HS Code | 2933990090 |
|---|---|
| Summary | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
|
Inhibition of inositol trisphosphate-induced calcium release by caffeine is prevented by ATP.
Biochem. J. 300 , 81-84, (1994) We have investigated the effect of various methylxanthines on the basal and InsP3-stimulated unidirectional 45Ca2+ efflux from permeabilized A7r5 cells under different experimental conditions. We repo... |
|
|
Determination of caffeine and its metabolites in urine by high-performance liquid chromatography and capillary electrophoresis.
Scand. J. Clin. Lab. Invest. 54 , 305-315, (1994) Caffeine (CA) and its 14 main metabolites were determined in urine by reversed-phase high-performance liquid chromatography (RP-HPLC) and capillary electrophoresis (CE). After addition of 1,3,9-trimet... |
|
|
Computational study of the binding modes of caffeine to the adenosine A2A receptor.
J. Phys. Chem. B 115(47) , 13880-90, (2011) Using the recently solved crystal structure of the human adenosine A(2A) receptor, we applied MM/PBSA to compare the binding modes of caffeine with those of the high-affinity selective antagonist ZM24... |
|
Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
|
|
Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
|
|
Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
|
|
Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
|
|
Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
|
|
Name: Primary Screen Inhibitors of CD40 Signaling in BL2 Cells Measured in Cell-Based Syste...
Source: Broad Institute
Target: N/A
External Id: 7124-01_Inhibitor_SinglePoint_HTS_Activity
|
|
Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
|
|
Name: Fluorescence polarization-based biochemical high throughput primary assay to identify...
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=Sialate O-acetylesterase; AltName: Full=H-Lse; AltName: Full=Sialic acid-specific 9-O-acetylesterase; Flags: Precursor [Homo sapiens]
External Id: SIAE_INH_FP_1536_1X%INH PRUN
|
|
Name: uHTS identification of small molecule modulators of NR3A
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: SBCCG-A1015-NR3A-Primary-Assay
|
|
Name: uHTS identification of small molecule modulators of Rev-erb Alpha.
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: SBCCG-A1016-RevErbaLBD-Primary-Assay
|
Total 98, Current Page 1 of 10
1
2
3
4
5
| 1,3,9-Trimethylxanthine |
| MFCD00022834 |
| Isocaffeine |
| 1,3,9-Trimethyl-3,9-dihydro-1H-purine-2,6-dione |
| 1,3,9-trimethyl-3,9-dihydro-purine-2,6-dione |
| 1,9-Trimethylxanthine |
| 1,3,9-Trimethyl-3,9-dihydro-purin-2,6-dion |
| EINECS 208-267-7 |
| 2,6-Dihydroxy-1,3,9-trimethylpurine |
| ISOCAFFIENE |