Cas no 159661-43-5 (1,2,4-Benzenetriol, 3,5-diamino-)
159661-43-5 structure
Product Name:1,2,4-Benzenetriol, 3,5-diamino-
CAS No:159661-43-5
MF:C6H8N2O3
MW:156.139321327209
CID:109301
PubChem ID:21953955
Update Time:2025-04-18
1,2,4-Benzenetriol, 3,5-diamino- Chemical and Physical Properties
Names and Identifiers
-
- 1,2,4-Benzenetriol, 3,5-diamino-
- 3,5-diaminobenzene-1,2,4-triol
- SCHEMBL3731870
- 1,2,4-Benzenetriol, 3,5-diamino-
- 159661-43-5
-
- Inchi： 1S/C6H8N2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,9-11H,7-8H2
- InChI Key： IOPQZPLEMDWWAH-UHFFFAOYSA-N
- SMILES： OC1C(=CC(=C(C=1N)O)O)N
Computed Properties
- Exact Mass: 156.05354
- Monoisotopic Mass: 156.05349212g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 144
- 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: -0.5
- Topological Polar Surface Area: 113?2
Experimental Properties
- PSA: 112.73
1,2,4-Benzenetriol, 3,5-diamino- Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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