1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
TL;DR: 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester (CAS 72076-50-7) is a chemical compound with molecular formula C11H9NO4S and molecular weight 251.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
Also Known As: Dimethyl 5-isothiocyanatoisophthalate, dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate, 1,3-dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate, ZERO/005801, 5-Isothiocyanato-isophthalic acid dimethyl ester
| Molecular Formula | C11H9NO4S |
|---|---|
| Molecular Weight | 251.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 97.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.02522 |
| Heavy Atoms | 17 |
| Complexity | 327.0 |
Chemical Identifiers
| CAS Number | 72076-50-7 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)N=C=S)C(=O)OC |
| InChIKey | SEFVBTNZOHDLLS-UHFFFAOYSA-N |
Product Overview
1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester (CAS 72076-50-7), with molecular formula C11H9NO4S and molecular weight 251.03 g/mol. IUPAC: dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate.
Chemical Property Profile of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
Property Insights of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
The XLogP value of 3.0 indicates that 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester. Following Lipinski's Rule of Five, 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester has 0 hydrogen bond donor(s) and 6 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 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester?
The CAS number of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester is 72076-50-7.
What is the molecular formula of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester?
The molecular formula of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester is C11H9NO4S.
What is the molecular weight of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester?
The molecular weight of 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester is 251.03 g/mol.
Where can I buy 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester?
You can request a quote for 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.