4,4'-methylenebis(2-chloroaniline)-N-glucuronide
TL;DR: 4,4'-methylenebis(2-chloroaniline)-N-glucuronide (CAS 102411-06-3) is a chemical compound with molecular formula C19H20Cl2N2O6 and molecular weight 442.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Mboca-glucuronide, 4,4'-Methylenebis(2-chloroaniline)-N-glucuronide, 4,4/'-Methylenebis(2-chloroaniline)-N-glucuronide, (2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid, N-{4-[(4-Amino-3-chlorophenyl)methyl]-2-chlorophenyl}-beta-D-glucopyranuronosylamine
| Molecular Formula | C19H20Cl2N2O6 |
|---|---|
| Molecular Weight | 442.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 145.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 442.06985 |
| Heavy Atoms | 29 |
| Complexity | 573.0 |
Chemical Identifiers
| CAS Number | 102411-06-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1CC2=CC(=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl)N |
| InChIKey | WAHSIPRGCUJVRE-IECFSIQFSA-N |
Product Overview
4,4'-methylenebis(2-chloroaniline)-N-glucuronide (CAS 102411-06-3), with molecular formula C19H20Cl2N2O6 and molecular weight 442.07 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide
Property Insights of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4'-methylenebis(2-chloroaniline)-N-glucuronide. The TPSA of 145.0 Ų indicates high polarity, suggesting 4,4'-methylenebis(2-chloroaniline)-N-glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,4'-methylenebis(2-chloroaniline)-N-glucuronide has 6 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 4,4'-methylenebis(2-chloroaniline)-N-glucuronide?
The CAS number of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide is 102411-06-3.
What is the molecular formula of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide?
The molecular formula of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide is C19H20Cl2N2O6.
What is the molecular weight of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide?
The molecular weight of 4,4'-methylenebis(2-chloroaniline)-N-glucuronide is 442.07 g/mol.
Where can I buy 4,4'-methylenebis(2-chloroaniline)-N-glucuronide?
You can request a quote for 4,4'-methylenebis(2-chloroaniline)-N-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4'-methylenebis(2-chloroaniline)-N-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for 4,4'-methylenebis(2-chloroaniline)-N-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.