Cas no 114303-55-8 (Caffeine)
Caffeine structure
Product Name:Caffeine
CAS No:114303-55-8
MF:C8H10N4O2
MW:194.1906
CID:5097624
Update Time:2023-03-21
Caffeine Chemical and Physical Properties
Names and Identifiers
-
- caffeine
- Guaranine
- 1,3,7-Trimethylxanthine
- Thein
- Methyltheobromine
- Cafeina
- Theine
- Koffein
- Mateina
- Alert-pep
- Caffein
- Cafipel
- Coffeine
- Refresh'n
- Caffedrine
- Stim
- Cafamil
- Cafecon
- Caffine
- Dexitac
- Nodaca
- Vivarin
- Anhydrous caffeine
- No-Doz
- Eldiatric C
- 7-Methyltheophylline
- Hycomine
- Organex
- Nix Nap
- Methyltheobromide
- Coffeinum
- Durvitan
- Coffein
- Phensal
- 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- Caffeine, synthetic
- Quick-Pep
- Tirend
- 1,3,7-Trimethyl-2,6-dioxopurine
- 1,3,7-Trimethylpurine-2,6-dione
- Caffeine
-
- Inchi： 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- InChI Key： RYYVLZVUVIJVGH-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N=CN2C)N(C)C(N1C)=O
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 293
- XLogP3: -0.1
- Topological Polar Surface Area: 58.4
Caffeine Related Literature
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
-
Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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