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1023531-08-9 | 4-Benzothiazolecarboxylic acid, 2-amino-6-chloro-, methyl ester
CAS No: 1023531-08-9 Catalog No: AG000783 MDL No:
Product Description
Catalog Number:
AG000783
Chemical Name:
4-Benzothiazolecarboxylic acid, 2-amino-6-chloro-, methyl ester
CAS Number:
1023531-08-9
Molecular Formula:
C9H7ClN2O2S
Molecular Weight:
242.6821
IUPAC Name:
methyl 2-amino-6-chloro-1,3-benzothiazole-4-carboxylate
InChI:
InChI=1S/C9H7ClN2O2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3,(H2,11,12)
InChI Key:
BMLKUJDKRBSLQO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)cc2c1nc(s2)N
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.992g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.677g/mol
Monoisotopic Mass:
241.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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