BAS 00679139
TL;DR: BAS 00679139 (CAS 330459-96-6) is a chemical compound with molecular formula C21H17Br2NO3 and molecular weight 488.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (4Z)-1-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
Also Known As: BAS 00679139, ethyl 4-(4-bromobenzylidene)-1-(4-bromophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate, ethyl (4Z)-1-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate, ethyl (4Z)-1-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
| Molecular Formula | C21H17Br2NO3 |
|---|---|
| Molecular Weight | 488.96 g/mol |
| LogP | 5.4789 |
| Topological Polar Surface Area | 46.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 488.95752 |
| Heavy Atoms | 27 |
| Complexity | 944.397 |
Chemical Identifiers
| CAS Number | 330459-96-6 |
|---|---|
| SMILES | CCOC(=O)C\1=C(N(C(=O)/C1=C\C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)C |
Product Overview
BAS 00679139 (CAS 330459-96-6), with molecular formula C21H17Br2NO3 and molecular weight 488.96 g/mol. IUPAC: ethyl (4Z)-1-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
Chemical Property Profile of BAS 00679139
Property Insights of BAS 00679139
The XLogP value of 5.4789 indicates that BAS 00679139 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.61 Ų, BAS 00679139 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00679139 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00679139?
The CAS number of BAS 00679139 is 330459-96-6.
What is the molecular formula of BAS 00679139?
The molecular formula of BAS 00679139 is C21H17Br2NO3.
What is the molecular weight of BAS 00679139?
The molecular weight of BAS 00679139 is 488.96 g/mol.
Where can I buy BAS 00679139?
You can request a quote for BAS 00679139 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00679139?
Yes, KEHONG BIO provides custom synthesis services for BAS 00679139 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.