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6214-65-9 | 5-Acetyluracil
CAS No: 6214-65-9 Catalog No: AG003MBX MDL No:MFCD00151968
Product Description
Catalog Number:
AG003MBX
Chemical Name:
5-Acetyluracil
CAS Number:
6214-65-9
Molecular Formula:
C6H6N2O3
Molecular Weight:
154.1234
MDL Number:
MFCD00151968
IUPAC Name:
5-acetyl-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)
InChI Key:
YNYDWEIQSDFDLK-UHFFFAOYSA-N
SMILES:
CC(=O)c1c[nH]c(=O)[nH]c1=O
NSC Number:
34716
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.038g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
154.125g/mol
Monoisotopic Mass:
154.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
Literature
| Title | Journal |
|---|---|
| Vibrational and electronic spectra of 5-Acetyluracil - an experimental and theoretical study. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120901 |
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