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14720-95-7 | Ethanesulfonic acid, 2-hydroxy-, compd. with 5-(4-chlorophenyl)-6-ethyl-2,4-pyrimidinediamine (1:1)
CAS No: 14720-95-7 Catalog No: AG001EOP MDL No:
Product Description
Catalog Number:
AG001EOP
Chemical Name:
Ethanesulfonic acid, 2-hydroxy-, compd. with 5-(4-chlorophenyl)-6-ethyl-2,4-pyrimidinediamine (1:1)
CAS Number:
14720-95-7
Molecular Formula:
C14H19ClN4O4S
Molecular Weight:
374.8431
IUPAC Name:
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;2-hydroxyethanesulfonic acid
InChI:
InChI=1S/C12H13ClN4.C2H6O4S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;3-1-2-7(4,5)6/h3-6H,2H2,1H3,(H4,14,15,16,17);3H,1-2H2,(H,4,5,6)
InChI Key:
DFMXZKTVDQNLAX-UHFFFAOYSA-N
SMILES:
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N.OCCS(=O)(=O)O
EC Number:
238-764-4
UNII:
A144HG11TB
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.082g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
374.84g/mol
Monoisotopic Mass:
374.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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