Cas no 72790-11-5 (2-Pyrimidinecarboxylicacid, 5-hexyl-)
72790-11-5 structure
Product Name:2-Pyrimidinecarboxylicacid, 5-hexyl-
CAS No:72790-11-5
MF:C11H16N2O2
MW:208.256942749023
CID:550553
PubChem ID:14056313
Update Time:2025-04-19
2-Pyrimidinecarboxylicacid, 5-hexyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-Pyrimidinecarboxylicacid, 5-hexyl-
- 5-Hexylpyrimidine-2-carboxylicacid
- 2-Pyrimidinecarboxylic acid, 5-hexyl- (9CI)
- 5-HEXYLPYRIMIDINE-2-CARBOXYLIC ACID
- SCHEMBL9476232
- 72790-11-5
- DTXSID80555149
-
- Inchi： 1S/C11H16N2O2/c1-2-3-4-5-6-9-7-12-10(11(14)15)13-8-9/h7-8H,2-6H2,1H3,(H,14,15)
- InChI Key： AIJBCLWAOBMGBX-UHFFFAOYSA-N
- SMILES： OC(C1=NC=C(C=N1)CCCCCC)=O
Computed Properties
- Exact Mass: 208.12128
- Monoisotopic Mass: 208.121177757g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 189
- 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
- Surface Charge: 0
- Tautomer Count: 3
- XLogP3: 3
- Topological Polar Surface Area: 63.1?2
Experimental Properties
- PSA: 63.08
2-Pyrimidinecarboxylicacid, 5-hexyl- Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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