4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate
TL;DR: 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate (CAS 86689-97-6) is a chemical compound with molecular formula C16H14ClNO4 and molecular weight 319.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-carboxy-5-chloroanilino)-3,6-dimethylbenzoic acid
Also Known As: CDIB, 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate, TO 115, 2-(2-carboxy-5-chloroanilino)-3,6-dimethylbenzoic acid, 2-[(2-carboxy-5-chlorophenyl)amino]-3,6-dimethylbenzoic acid
| Molecular Formula | C16H14ClNO4 |
|---|---|
| Molecular Weight | 319.06 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 86.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 319.06113 |
| Heavy Atoms | 22 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 86689-97-6 |
|---|---|
| SMILES | CC1=C(C(=C(C=C1)C)NC2=C(C=CC(=C2)Cl)C(=O)O)C(=O)O |
| InChIKey | WCQWHIQTMOQESA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate (CAS 86689-97-6), with molecular formula C16H14ClNO4 and molecular weight 319.06 g/mol. IUPAC: 2-(2-carboxy-5-chloroanilino)-3,6-dimethylbenzoic acid.
Chemical Property Profile of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate
Property Insights of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate
The XLogP value of 4.4 indicates that 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate. Following Lipinski's Rule of Five, 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate has 3 hydrogen bond donor(s) and 5 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 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate?
The CAS number of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate is 86689-97-6.
What is the molecular formula of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate?
The molecular formula of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate is C16H14ClNO4.
What is the molecular weight of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate?
The molecular weight of 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate is 319.06 g/mol.
Where can I buy 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate?
You can request a quote for 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-3',6'-dimethyl-2,2'-iminodibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.