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148565-09-7 | 1H-Benzimidazol-6-amine, 5-chloro-1-(1-methylethyl)-2-(4-methyl-1-piperazinyl)-, (2Z)-2-butenedioate (1:2)
CAS No: 148565-09-7 Catalog No: AG001L17 MDL No:
Product Description
Catalog Number:
AG001L17
Chemical Name:
1H-Benzimidazol-6-amine, 5-chloro-1-(1-methylethyl)-2-(4-methyl-1-piperazinyl)-, (2Z)-2-butenedioate (1:2)
CAS Number:
148565-09-7
Molecular Formula:
C23H30ClN5O8
Molecular Weight:
539.9660
IUPAC Name:
but-2-enedioic acid;6-chloro-2-(4-methylpiperazin-1-yl)-3-propan-2-ylbenzimidazol-5-amine
InChI:
InChI=1S/C15H22ClN5.C4H4O4/c1-10(2)21-14-9-12(17)11(16)8-13(14)18-15(21)20-6-4-19(3)5-7-20;5-3(6)1-2-4(7)8/h8-10H,4-7,17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
UYRJUNHOUJWINS-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1nc2c(n1C(C)C)cc(c(c2)Cl)N.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.167g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
423.898g/mol
Monoisotopic Mass:
423.167g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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