Cas no 139584-78-4 (5-Pyrimidinecarboxylic acid, 2-propynyl ester)
139584-78-4 structure
Product Name:5-Pyrimidinecarboxylic acid, 2-propynyl ester
CAS No:139584-78-4
MF:C8H6N2O2
MW:162.145441532135
CID:1275464
PubChem ID:15748931
Update Time:2025-04-20
5-Pyrimidinecarboxylic acid, 2-propynyl ester Chemical and Physical Properties
Names and Identifiers
-
- 5-Pyrimidinecarboxylic acid, 2-propynyl ester
- prop-2-ynyl pyrimidine-5-carboxylate
- DTXSID30577917
- PROP-2-YN-1-YL PYRIMIDINE-5-CARBOXYLATE
- 139584-78-4
-
- Inchi： 1S/C8H6N2O2/c1-2-3-12-8(11)7-4-9-6-10-5-7/h1,4-6H,3H2
- InChI Key： VVAWOXDVRMMVKJ-UHFFFAOYSA-N
- SMILES： O(CC#C)C(C1=CN=CN=C1)=O
Computed Properties
- Exact Mass: 162.04298
- Monoisotopic Mass: 162.042927438g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 200
- 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: 0.2
- Topological Polar Surface Area: 52.1?2
Experimental Properties
- PSA: 52.08
5-Pyrimidinecarboxylic acid, 2-propynyl ester Related Literature
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
139584-78-4 (5-Pyrimidinecarboxylic acid, 2-propynyl ester) Related Products
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