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Dabigatran Impurity 10 HCl

CAT: 1596-AR-D01031-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01031-01Size:10 Units
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CAS Number
1427571-33-2
Synonyms
Ethyl 2- (((4- (ethoxy (imino) methyl) phenyl) amino) methyl) -1-methyl-1H-benzo[d]imidazole-5-carboxylate hydrochloride;2-[[[4- (Ethoxyiminomethyl) phenyl]amino]methyl]-1-methyl-1H-benzimidazole-5-carboxylic Acid Ethyl Ester Hydrochloride
Molecular Formula
C21H24N4O3 HCl
Molecular Weight
380.45 36.46
API Name
Dabigatran

Chemical Information

2-[[[4-(Ethoxyiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazole-5-carboxylic Acid Ethyl Ester Hydrochloride
CAS Number1427571-33-2
PubChem CID169439904
IUPAC Nameethyl 2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hydrochloride
Molecular FormulaC21H25ClN4O3
Molecular Weight416.9
Topological Polar Surface Area89.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity536
SMILES
CCOC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)OCC.Cl
InChI
InChI=1S/C21H24N4O3.ClH/c1-4-27-20(22)14-6-9-16(10-7-14)23-13-19-24-17-12-15(21(26)28-5-2)8-11-18(17)25(19)3;/h6-12,22-23H,4-5,13H2,1-3H3;1H
InChIKey
MTKGFCWJXVWRIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[[4-(Ethoxyiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazole-5-carboxylic Acid Ethyl Ester Hydrochloride
CAS: 1427571-33-2
CID: 169439904
Formula: C21H25ClN4O3
MW: 416.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass416.1615184
Monoisotopic Mass416.1615184
Topological Polar Surface Area89.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity536
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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