Cas no 39012-25-4 (Cinnarubin)
Cinnarubin structure
Product Name:Cinnarubin
CAS No:39012-25-4
MF:C17H12O8
MW:344.272385597229
CID:2000222
PubChem ID:12303263
Update Time:2025-04-21
Cinnarubin Chemical and Physical Properties
Names and Identifiers
-
- Cinnarubin
- 1,4,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
- 39012-25-4
- DTXSID70486650
- AGN-PC-0NIH39
- DTXCID70437460
-
- Inchi： 1S/C17H12O8/c1-5-9(17(23)24)15(21)12-11(13(5)19)14(20)7-3-6(25-2)4-8(18)10(7)16(12)22/h3-4,18-19,21H,1-2H3,(H,23,24)
- InChI Key： CNKPMOFLAIXFPC-UHFFFAOYSA-N
- SMILES： OC1=C(C)C(C(=O)O)=C(C2C(C3C(=CC(=CC=3C(C=21)=O)OC)O)=O)O
Computed Properties
- Exact Mass: 344.05321734g/mol
- Monoisotopic Mass: 344.05321734g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 25
- Rotatable Bond Count: 2
- Complexity: 589
- 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: 2.8
- Topological Polar Surface Area: 141?2
Cinnarubin Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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