200,000+ products from a single source!
sales@angenechem.com
Home > Carboxes > 1307233-94-8
1307233-94-8 | β-Alanine, N-[[2-(chloromethyl)-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
CAS No: 1307233-94-8 Catalog No: AG000UUJ MDL No:MFCD23135630
Product Description
Catalog Number:
AG000UUJ
Chemical Name:
β-Alanine, N-[[2-(chloromethyl)-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
CAS Number:
1307233-94-8
Molecular Formula:
C20H21ClN4O3
Molecular Weight:
400.8587
MDL Number:
MFCD23135630
IUPAC Name:
ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
InChI:
InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3
InChI Key:
ATDFBDBECQOWSX-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CCl)c1ccccn1
EC Number:
936-788-6
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.13g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.863g/mol
Monoisotopic Mass:
400.13g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
77.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.