Cas no 662167-20-6 (8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)-)
![8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)- structure](https://ossimg.kuujia.com/scimg/662500/662167-20-6x500.png)
662167-20-6 structure
Product Name:8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)-
CAS No:662167-20-6
MF:C12H13N3O2
MW:231.250522375107
CID:396657
PubChem ID:2600
Update Time:2025-04-19
8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)- Chemical and Physical Properties
Names and Identifiers
-
- 8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)-
- 5-(2-hydroxyethylamino)-7-methyliminoisoquinolin-8-one
- CHEMBL525254
- 5-((2-Hydroxyethyl)imino)-7-(methylamino)isoquinolin-8(5H)-one
- NSC-731588
- Caulibugulone F
- DTXSID90274379
- NSC731588
- 662167-20-6
-
- Inchi： 1S/C12H13N3O2/c1-13-11-6-10(15-4-5-16)8-2-3-14-7-9(8)12(11)17/h2-3,6-7,15-16H,4-5H2,1H3/b13-11+
- InChI Key： WLSYCPCYTGRLHZ-ACCUITESSA-N
- SMILES： O=C1/C(/C=C(C2C=CN=CC=21)NCCO)=N/C
Computed Properties
- Exact Mass: 231.10089
- Monoisotopic Mass: 231.100776666g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 363
- 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: -0.4
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.58
8(5H)-Isoquinolinone, 5-[(2-hydroxyethyl)imino]-7-(methylamino)-, (5E)- Related Literature
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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