Bibn-4096;bibn 4096BS
TL;DR: Bibn-4096;bibn 4096BS (CAS 204697-65-4) is a chemical compound with molecular formula C38H47Br2N9O5 and molecular weight 867.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
Also Known As: Olcegepant, BIBN 4096, BIBN-4096;BIBN 4096BS, J1.257.754K, 5-[4-(Pyridine-4-yl)piperazine-1-yl]carbonyl-5-[[2-(4-hydroxy-3,5-dibromophenyl)-1-[[4-[(1,2,3,4-tetrahydroquinazoline-2-one)-3-yl]piperidine-1-yl]carbonylamino]ethyl]carbonylamino]pentylamine
| Molecular Formula | C38H47Br2N9O5 |
|---|---|
| Molecular Weight | 867.21 g/mol |
| LogP | 4.4076 |
| Topological Polar Surface Area | 176.47 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 12 |
| Exact Mass | 867.20667 |
| Heavy Atoms | 54 |
| Complexity | 1779.638 |
Chemical Identifiers
| CAS Number | 204697-65-4 |
|---|---|
| SMILES | C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6 |
Product Overview
Bibn-4096;bibn 4096BS (CAS 204697-65-4), with molecular formula C38H47Br2N9O5 and molecular weight 867.21 g/mol. IUPAC: N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
Chemical Property Profile of Bibn-4096;bibn 4096BS
Property Insights of Bibn-4096;bibn 4096BS
The XLogP value of 4.4076 indicates that Bibn-4096;bibn 4096BS is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 176.47 Ų indicates high polarity, suggesting Bibn-4096;bibn 4096BS may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bibn-4096;bibn 4096BS has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bibn-4096;bibn 4096BS?
The CAS number of Bibn-4096;bibn 4096BS is 204697-65-4.
What is the molecular formula of Bibn-4096;bibn 4096BS?
The molecular formula of Bibn-4096;bibn 4096BS is C38H47Br2N9O5.
What is the molecular weight of Bibn-4096;bibn 4096BS?
The molecular weight of Bibn-4096;bibn 4096BS is 867.21 g/mol.
Where can I buy Bibn-4096;bibn 4096BS?
You can request a quote for Bibn-4096;bibn 4096BS directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bibn-4096;bibn 4096BS?
Yes, KEHONG BIO provides custom synthesis services for Bibn-4096;bibn 4096BS and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.