Dabigatran Ethyl Ester
TL;DR: Dabigatran Ethyl Ester (CAS 429658-95-7) is a chemical compound with molecular formula C27H29N7O3 and molecular weight 499.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Also Known As: Dabigatran ethyl ester, Dabigatran (ethyl ester), Dabigatran ethyl AcOH Salt, Dabigatran-ethyl ester, 1-Methylpyrrolidin-3-ol
| Molecular Formula | C27H29N7O3 |
|---|---|
| Molecular Weight | 499.23 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Exact Mass | 499.2332 |
| Heavy Atoms | 37 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 429658-95-7 |
|---|---|
| SMILES | CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C |
| InChIKey | BGLLICFSSKPUMR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dabigatran Ethyl Ester (CAS 429658-95-7), with molecular formula C27H29N7O3 and molecular weight 499.23 g/mol. IUPAC: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
Chemical Property Profile of Dabigatran Ethyl Ester
Property Insights of Dabigatran Ethyl Ester
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dabigatran Ethyl Ester. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dabigatran Ethyl Ester. Following Lipinski's Rule of Five, Dabigatran Ethyl Ester has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dabigatran Ethyl Ester?
The CAS number of Dabigatran Ethyl Ester is 429658-95-7.
What is the molecular formula of Dabigatran Ethyl Ester?
The molecular formula of Dabigatran Ethyl Ester is C27H29N7O3.
What is the molecular weight of Dabigatran Ethyl Ester?
The molecular weight of Dabigatran Ethyl Ester is 499.23 g/mol.
Where can I buy Dabigatran Ethyl Ester?
You can request a quote for Dabigatran Ethyl Ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dabigatran Ethyl Ester?
Yes, KEHONG BIO provides custom synthesis services for Dabigatran Ethyl Ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.