Cas no 126676-00-4 (Benzoic acid,4,4'-(2,5-pyrimidinediyl)bis- (9CI))
126676-00-4 structure
Product Name:Benzoic acid,4,4'-(2,5-pyrimidinediyl)bis- (9CI)
CAS No:126676-00-4
MF:C18H12N2O4
MW:320.298884391785
CID:103368
PubChem ID:53422923
Update Time:2025-04-18
Benzoic acid,4,4'-(2,5-pyrimidinediyl)bis- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4,4'-(2,5-pyrimidinediyl)bis- (9CI)
- 2,5-DI(4-CARBOXYPHENYL)PYRIMIDINE
- 4-[2-(4-carboxyphenyl)pyrimidin-5-yl]benzoic acid
- 2,4-DICHLORO-6-ETHYLQUINOLINE
- 126676-00-4
- 4,4'-(Pyrimidine-2,5-diyl)dibenzoic acid
- Benzoic acid, 4,4'-(2,5-pyrimidinediyl)bis- (9CI)
- DTXSID00698183
-
- Inchi： 1S/C18H12N2O4/c21-17(22)13-5-1-11(2-6-13)15-9-19-16(20-10-15)12-3-7-14(8-4-12)18(23)24/h1-10H,(H,21,22)(H,23,24)
- InChI Key： ABMYUIJAQCAAAJ-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=CC=1)C1C=NC(C2C=CC(C(=O)O)=CC=2)=NC=1)=O
Computed Properties
- Exact Mass: 320.08000
- Monoisotopic Mass: 320.08
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 24
- Rotatable Bond Count: 4
- Complexity: 446
- 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: nothing
- XLogP3: 2.5
- Topological Polar Surface Area: 100A^2
Experimental Properties
- PSA: 100.38000
- LogP: 3.20700
Benzoic acid,4,4'-(2,5-pyrimidinediyl)bis- (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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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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