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138143-63-2 | 4(3H)-Pyrimidinone, 2-amino-5-bromo-6-phenyl-, acetate (1:1)
CAS No: 138143-63-2 Catalog No: AG001810 MDL No:
Product Description
Catalog Number:
AG001810
Chemical Name:
4(3H)-Pyrimidinone, 2-amino-5-bromo-6-phenyl-, acetate (1:1)
CAS Number:
138143-63-2
Molecular Formula:
C12H12BrN3O3
Molecular Weight:
326.1460
IUPAC Name:
acetic acid;2-amino-5-bromo-4-phenyl-1H-pyrimidin-6-one
InChI:
InChI=1S/C10H8BrN3O.C2H4O2/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15;1-2(3)4/h1-5H,(H3,12,13,14,15);1H3,(H,3,4)
InChI Key:
GYJZJGOIRUDULY-UHFFFAOYSA-N
SMILES:
Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br.CC(=O)O
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.006g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
326.15g/mol
Monoisotopic Mass:
325.006g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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