Cas no 5442-37-5 (6H-Purin-6-one,9-ethyl-1,9-dihydro-, hydrochloride (1:1))
5442-37-5 structure
Product Name:6H-Purin-6-one,9-ethyl-1,9-dihydro-, hydrochloride (1:1)
CAS No:5442-37-5
MF:C7H9ClN4O
MW:200.625559568405
CID:385243
PubChem ID:135421830
Update Time:2025-04-19
6H-Purin-6-one,9-ethyl-1,9-dihydro-, hydrochloride (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 6H-Purin-6-one,9-ethyl-1,9-dihydro-, hydrochloride (1:1)
- 9-ethyl-3H-purin-6-one,hydrochloride
- 5442-37-5
- DTXSID20714894
- NSC14581
- NSC-14581
- 9-Ethyl-3,9-dihydro-6H-purin-6-one--hydrogen chloride (1/1)
-
- Inchi： 1S/C7H8N4O.ClH/c1-2-11-4-10-5-6(11)8-3-9-7(5)12;/h3-4H,2H2,1H3,(H,8,9,12);1H
- InChI Key： GEWGYBYFFVFSFM-UHFFFAOYSA-N
- SMILES： Cl.O=C1C2=C(N=CN1)N(C=N2)CC
Computed Properties
- Exact Mass: 164.06994
- Monoisotopic Mass: 200.046
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 227
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 59.3A^2
Experimental Properties
- Density: 1.49
- Boiling Point: 432.7°Cat760mmHg
- Flash Point: 215.5°C
- Refractive Index: 1.725
- PSA: 59.28
6H-Purin-6-one,9-ethyl-1,9-dihydro-, hydrochloride (1:1) Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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