Birabresib Dihydrate
TL;DR: Birabresib Dihydrate (CAS 204587-26-8) is a chemical compound with molecular formula C25H26ClN5O4S and molecular weight 527.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide;dihydrate
Also Known As: Birabresib dihydrate, OTX015 dihydrate, OTX-015 dihydrate, MK-8628 dihydrate, 6H-Thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, hydrate (1:2), (6S)-
| Molecular Formula | C25H26ClN5O4S |
|---|---|
| Molecular Weight | 527.14 g/mol |
| LogP | 3.88456 |
| Topological Polar Surface Area | 155.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 527.1394 |
| Heavy Atoms | 36 |
| Complexity | 1428.1582 |
Chemical Identifiers
| CAS Number | 204587-26-8 |
|---|---|
| SMILES | CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C.O.O |
Product Overview
Birabresib Dihydrate (CAS 204587-26-8), with molecular formula C25H26ClN5O4S and molecular weight 527.14 g/mol. IUPAC: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide;dihydrate.
Chemical Property Profile of Birabresib Dihydrate
Property Insights of Birabresib Dihydrate
The XLogP value of 3.88456 indicates that Birabresib Dihydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.4 Ų indicates high polarity, suggesting Birabresib Dihydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Birabresib Dihydrate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Birabresib Dihydrate?
The CAS number of Birabresib Dihydrate is 204587-26-8.
What is the molecular formula of Birabresib Dihydrate?
The molecular formula of Birabresib Dihydrate is C25H26ClN5O4S.
What is the molecular weight of Birabresib Dihydrate?
The molecular weight of Birabresib Dihydrate is 527.14 g/mol.
Where can I buy Birabresib Dihydrate?
You can request a quote for Birabresib Dihydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Birabresib Dihydrate?
Yes, KEHONG BIO provides custom synthesis services for Birabresib Dihydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.