Dimethyl 2-isocyanoterephthalate
TL;DR: Dimethyl 2-isocyanoterephthalate (CAS 1025010-61-0) is a chemical compound with molecular formula C11H9NO4 and molecular weight 219.05316 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
dimethyl 2-isocyanobenzene-1,4-dicarboxylate
Also Known As: dimethyl 2-isocyanoterephthalate, dimethyl2-isocyanoterephthalate, Dimethyl 2-isocyanobenzene-1,4-dicarboxylate, 2-ISOCYANO-1,4-BIS(METHOXYCARBONYL)BENZENE, Phosphonic acid,(2-hydroxytridecyl)-,dimethyl ester
Technical Specifications
| Molecular Formula | C11H9NO4 |
| Molecular Weight | 219.05316 g/mol |
| XLogP | 1.3 |
| Topological Polar Surface Area (TPSA) | 57.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 219.05316 Da |
| Heavy Atoms | 16 |
| Complexity | 330.0 |
| SMILES | COC(=O)C1=CC(=C(C=C1)C(=O)OC)[N+]#[C-] |
| InChIKey | VZPNZYNXEWNAAV-UHFFFAOYSA-N |
Chemical Property Profile of Dimethyl 2-isocyanoterephthalate
Property Insights of Dimethyl 2-isocyanoterephthalate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 2-isocyanoterephthalate. With a topological polar surface area (TPSA) of 57.0 Ų, Dimethyl 2-isocyanoterephthalate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 2-isocyanoterephthalate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Dimethyl 2-isocyanoterephthalate?
The CAS number of Dimethyl 2-isocyanoterephthalate is 1025010-61-0.
What is the molecular formula of Dimethyl 2-isocyanoterephthalate?
The molecular formula of Dimethyl 2-isocyanoterephthalate is C11H9NO4.
What is the molecular weight of Dimethyl 2-isocyanoterephthalate?
The molecular weight of Dimethyl 2-isocyanoterephthalate is 219.05316 g/mol.
Where can I buy Dimethyl 2-isocyanoterephthalate?
You can request a quote for Dimethyl 2-isocyanoterephthalate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Dimethyl 2-isocyanoterephthalate?
Yes, CoreyChem provides custom synthesis services for Dimethyl 2-isocyanoterephthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.