Cas no 74039-70-6 (1H-Purine-2,6-dione,8-(cyclohexylmethyl)-3,9-dihydro-1,3-dimethyl-)
74039-70-6 structure
Product Name:1H-Purine-2,6-dione,8-(cyclohexylmethyl)-3,9-dihydro-1,3-dimethyl-
CAS No:74039-70-6
MF:C14H20N4O2
MW:276.334202766418
CID:574774
PubChem ID:3057495
Update Time:2025-04-19
1H-Purine-2,6-dione,8-(cyclohexylmethyl)-3,9-dihydro-1,3-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Purine-2,6-dione,8-(cyclohexylmethyl)-3,9-dihydro-1,3-dimethyl-
- 1,3-Dimethyl-8-(cyclohexylmethyl)xanthine
- 8-(cyclohexylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
- 4-26-00-02503 (Beilstein Handbook Reference)
- 74039-70-6
- BRN 0032509
- DTXSID10224937
- Theophylline, 8-(cyclohexylmethyl)-
- 8-(Cyclohexylmethyl)thiophylline
-
- Inchi： 1S/C14H20N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
- InChI Key： ZCUVAPMRCRWXEP-UHFFFAOYSA-N
- SMILES： O=C1C2=C(N(C)C(N1C)=O)N=C(CC1CCCCC1)N2
Computed Properties
- Exact Mass: 276.159
- Monoisotopic Mass: 276.159
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 2
- Complexity: 408
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 69.3?2
Experimental Properties
- Density: 1.266
- Boiling Point: 517.3°C at 760 mmHg
- Flash Point: 266.6°C
- Refractive Index: 1.59
1H-Purine-2,6-dione,8-(cyclohexylmethyl)-3,9-dihydro-1,3-dimethyl- Related Literature
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
-
Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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