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Dabigatran impurity 9

CAT: 0804-HY-Z4213-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z4213-02Size:25 mg
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Description
Dabigatran impurity 9 is an impurity of Dabigatran.
CAS Number
211915-00-3
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.49
Smiles
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OC)c2ccccn2)cc1
Molecular Formula
C33H39N7O5
Molecular Weight
613.71
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

methyl 3-(2-(((4-(N-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CAS Number211915-00-3
PubChem CID135741694
IUPAC Namemethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular FormulaC33H39N7O5
Molecular Weight613.7
XLogP4.9
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count45
Formal Charge0
Complexity975
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OC)C4=CC=CC=N4
InChI
InChI=1S/C33H39N7O5/c1-4-5-6-9-20-45-33(43)38-31(34)23-11-14-25(15-12-23)36-22-29-37-26-21-24(13-16-27(26)39(29)2)32(42)40(19-17-30(41)44-3)28-10-7-8-18-35-28/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43)
InChIKey
JYCBMCKZNSEICQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of methyl 3-(2-(((4-(N-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CAS: 211915-00-3
CID: 135741694
Formula: C33H39N7O5
MW: 613.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass613.30126737
Monoisotopic Mass613.30126737
Topological Polar Surface Area152 Ų
Heavy Atom Count45
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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