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36313-98-1 | 5-Chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CAS No: 36313-98-1 Catalog No: AG003MMB MDL No:MFCD11107428
Product Description
Catalog Number:
AG003MMB
Chemical Name:
5-Chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
CAS Number:
36313-98-1
Molecular Formula:
C5H3ClN2O4
Molecular Weight:
190.5413
MDL Number:
MFCD11107428
IUPAC Name:
5-chloro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
InChI:
InChI=1S/C5H3ClN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
InChI Key:
AJYLJEAORVKEHN-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)c(c([nH]1)C(=O)O)Cl
NSC Number:
31789
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.978g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
190.539g/mol
Monoisotopic Mass:
189.978g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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