Cas no 101952-68-5 (3-Pyridinecarboxylicacid, 1,5-pentanediyl ester (9CI))
101952-68-5 structure
Product Name:3-Pyridinecarboxylicacid, 1,5-pentanediyl ester (9CI)
CAS No:101952-68-5
MF:C17H18N2O4
MW:314.335824489594
CID:188946
PubChem ID:59179
Update Time:2025-04-19
3-Pyridinecarboxylicacid, 1,5-pentanediyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Pyridinecarboxylicacid, 1,5-pentanediyl ester (9CI)
- 5-(pyridine-3-carbonyloxy)pentyl pyridine-3-carboxylate
- 101952-68-5
- Pentamethylene nicotinate
- NICOTINIC ACID, PENTAMETHYLENE ESTER
- DTXSID60144419
- BRN 0290622
-
- Inchi： 1S/C17H18N2O4/c20-16(14-6-4-8-18-12-14)22-10-2-1-3-11-23-17(21)15-7-5-9-19-13-15/h4-9,12-13H,1-3,10-11H2
- InChI Key： QXAAJEOJGGACLR-UHFFFAOYSA-N
- SMILES： O(C(C1C=NC=CC=1)=O)CCCCCOC(C1C=NC=CC=1)=O
Computed Properties
- Exact Mass: 314.12674
- Monoisotopic Mass: 314.127
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 23
- Rotatable Bond Count: 10
- Complexity: 342
- 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: 2.6
- Topological Polar Surface Area: 78.4A^2
Experimental Properties
- Density: 1.199
- Boiling Point: 460.4°C at 760 mmHg
- Flash Point: 232.2°C
- Refractive Index: 1.554
- PSA: 78.38
- LogP: 2.66070
3-Pyridinecarboxylicacid, 1,5-pentanediyl ester (9CI) Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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