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139584-78-4 | 5-Pyrimidinecarboxylic acid, 2-propyn-1-yl ester
CAS No: 139584-78-4 Catalog No: AG001BBF MDL No:
Product Description
Catalog Number:
AG001BBF
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-propyn-1-yl ester
CAS Number:
139584-78-4
Molecular Formula:
C8H6N2O2
Molecular Weight:
162.1454
IUPAC Name:
prop-2-ynyl pyrimidine-5-carboxylate
InChI:
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:
C#CCOC(=O)c1cncnc1
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.148g/mol
Monoisotopic Mass:
162.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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