Cas no 176240-74-7 (5-Pyrimidinecarboxylicacid, 2-(1-methylethyl)-, methyl ester)
176240-74-7 structure
Product Name:5-Pyrimidinecarboxylicacid, 2-(1-methylethyl)-, methyl ester
CAS No:176240-74-7
MF:C9H12N2O2
MW:180.203782081604
CID:112291
PubChem ID:45117341
Update Time:2025-04-18
5-Pyrimidinecarboxylicacid, 2-(1-methylethyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarboxylicacid, 2-(1-methylethyl)-, methyl ester
- Methyl 2-isopropyl-5-pyrimidinecarboxylate
- methyl 2-isopropylpyrimidine-5-carboxylate
- 5-Pyrimidinecarboxylic acid, 2-(1-methylethyl)-, methyl ester (9CI)
- 176240-74-7
- VFGWRXRUDYEXIL-UHFFFAOYSA-N
- GS2553
- SY326732
- MFCD11975559
- METHYL2-ISOPROPYLPYRIMIDINE-5-CARBOXYLATE
- methyl 2-(1-methylethyl)-5-pyrimidinecarboxylate
- SCHEMBL1435071
-
- MDL： MFCD11975559
- Inchi： 1S/C9H12N2O2/c1-6(2)8-10-4-7(5-11-8)9(12)13-3/h4-6H,1-3H3
- InChI Key： VFGWRXRUDYEXIL-UHFFFAOYSA-N
- SMILES： O(C)C(C1C=NC(C(C)C)=NC=1)=O
Computed Properties
- Exact Mass: 180.08996
- Monoisotopic Mass: 180.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 175
- 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: 52.1A^2
- XLogP3: 1.2
Experimental Properties
- PSA: 52.08
5-Pyrimidinecarboxylicacid, 2-(1-methylethyl)-, methyl ester Related Literature
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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
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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