Cas no 3468-49-3 (3-Pyridinecarboxylic acid, 2-methylphenyl ester)
3468-49-3 structure
Product Name:3-Pyridinecarboxylic acid, 2-methylphenyl ester
CAS No:3468-49-3
MF:C13H11NO2
MW:213.231943368912
CID:1464808
PubChem ID:829373
Update Time:2025-04-20
3-Pyridinecarboxylic acid, 2-methylphenyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-Pyridinecarboxylic acid, 2-methylphenyl ester
- MLS001206633
- SMR000523226
- BRD-K84905869-001-07-9
- 3468-49-3
- Nicotinic acid o-tolyl ester
- 2-methylphenyl nicotinate
- CHEMBL1710602
- DTXSID301322751
- HMS2824J12
- AF-399/33197034
- (2-methylphenyl) pyridine-3-carboxylate
- Oprea1_070556
- AKOS000528991
-
- Inchi： 1S/C13H11NO2/c1-10-5-2-3-7-12(10)16-13(15)11-6-4-8-14-9-11/h2-9H,1H3
- InChI Key： TVPAWAZKOGPPAE-UHFFFAOYSA-N
- SMILES： O(C(C1C=NC=CC=1)=O)C1C=CC=CC=1C
Computed Properties
- Exact Mass: 213.07903
- Monoisotopic Mass: 213.078978594g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 242
- 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: 39.2?2
Experimental Properties
- PSA: 39.19
3-Pyridinecarboxylic acid, 2-methylphenyl ester Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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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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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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