Cas no 53159-50-5 (6,7-Quinolinedicarbonitrile, 5,8-dihydroxy-)
53159-50-5 structure
Product Name:6,7-Quinolinedicarbonitrile, 5,8-dihydroxy-
CAS No:53159-50-5
MF:C11H5N3O2
MW:211.176301717758
CID:1581293
Update Time:2024-08-24
6,7-Quinolinedicarbonitrile, 5,8-dihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 6,7-Quinolinedicarbonitrile, 5,8-dihydroxy-
-
- Inchi： 1S/C11H5N3O2/c12-4-7-8(5-13)11(16)9-6(10(7)15)2-1-3-14-9/h1-3,15-16H
- InChI Key： AQKSPPNJHIVPMI-UHFFFAOYSA-N
- SMILES： N1C2C(=C(O)C(C#N)=C(C#N)C=2O)C=CC=1
Computed Properties
- Exact Mass: 211.03825
- Monoisotopic Mass: 211.038
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 0
- Complexity: 614
- 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
- Topological Polar Surface Area: 96.9A^2
Experimental Properties
- Density: 1.60±0.1 g/cm3(Predicted)
- Boiling Point: 558.8±50.0 °C(Predicted)
- PSA: 100.93
- pka: 4.70±0.50(Predicted)
6,7-Quinolinedicarbonitrile, 5,8-dihydroxy- Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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