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918870-25-4 | 1,2-Benzisoxazole, 3-[2-(methylthio)-4-pyrimidinyl]-
CAS No: 918870-25-4 Catalog No: AG006MX0 MDL No:
Product Description
Catalog Number:
AG006MX0
Chemical Name:
1,2-Benzisoxazole, 3-[2-(methylthio)-4-pyrimidinyl]-
CAS Number:
918870-25-4
Molecular Formula:
C12H9N3OS
Molecular Weight:
243.2844
IUPAC Name:
3-(2-methylsulfanylpyrimidin-4-yl)-1,2-benzoxazole
InChI:
InChI=1S/C12H9N3OS/c1-17-12-13-7-6-9(14-12)11-8-4-2-3-5-10(8)16-15-11/h2-7H,1H3
InChI Key:
ZFGXRJUOJVRJTA-UHFFFAOYSA-N
SMILES:
CSc1nccc(n1)c1noc2c1cccc2
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.047g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.284g/mol
Monoisotopic Mass:
243.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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