1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester
TL;DR: 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester (CAS 6380-63-8) is a chemical compound with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(1-cyanoethyl) benzene-1,2-dicarboxylate
Also Known As: Bis(1-cyanoethyl) phthalate, Bis(1-cyanoethyl)phthalate, Phthalic acid, diester with lactonitrile, bis(1-cyanoethyl) benzene-1,2-dicarboxylate, Phthalic acid bis(1-cyanoethyl) ester
| Molecular Formula | C14H12N2O4 |
|---|---|
| Molecular Weight | 272.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 272.0797 |
| Heavy Atoms | 20 |
| Complexity | 426.0 |
Chemical Identifiers
| CAS Number | 6380-63-8 |
|---|---|
| SMILES | CC(C#N)OC(=O)C1=CC=CC=C1C(=O)OC(C)C#N |
| InChIKey | BTIOZBFFOWDNPZ-UHFFFAOYSA-N |
Product Overview
1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester (CAS 6380-63-8), with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol. IUPAC: bis(1-cyanoethyl) benzene-1,2-dicarboxylate.
Chemical Property Profile of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester
Property Insights of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester. Following Lipinski's Rule of Five, 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) 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 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester?
The CAS number of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester is 6380-63-8.
What is the molecular formula of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester?
The molecular formula of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester is C14H12N2O4.
What is the molecular weight of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester?
The molecular weight of 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester is 272.08 g/mol.
Where can I buy 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester?
You can request a quote for 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzenedicarboxylic acid, 1,2-bis(1-cyanoethyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.