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1394347-63-7 | Benzoic acid, 2-chloro-5-[(2,6-dichloro-4-pyrimidinyl)methylamino]-
CAS No: 1394347-63-7 Catalog No: AG001B09 MDL No:
Product Description
Catalog Number:
AG001B09
Chemical Name:
Benzoic acid, 2-chloro-5-[(2,6-dichloro-4-pyrimidinyl)methylamino]-
CAS Number:
1394347-63-7
Molecular Formula:
C12H8Cl3N3O2
Molecular Weight:
332.5698
IUPAC Name:
2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid
InChI:
InChI=1S/C12H8Cl3N3O2/c1-18(10-5-9(14)16-12(15)17-10)6-2-3-8(13)7(4-6)11(19)20/h2-5H,1H3,(H,19,20)
InChI Key:
JTRHUHGSHDUDRY-UHFFFAOYSA-N
SMILES:
Clc1cc(CNc2ccc(c(c2)C(=O)O)Cl)nc(n1)Cl
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.968g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.565g/mol
Monoisotopic Mass:
330.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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