Di-tert-butyl 2-isocyanosuccinate
TL;DR: Di-tert-butyl 2-isocyanosuccinate (CAS 1027757-05-6) is a chemical compound with molecular formula C13H21NO4 and molecular weight 255.14706 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ditert-butyl 2-isocyanobutanedioate
Also Known As: Di-tert-butyl 2-isocyanosuccinate, Ditert-butyl 2-isocyanobutanedioate, Di-tert-butyl 2-isocyanobutanedioate, DL-Aspartic acid di-tert-butyl ester isocyanide, Di-tert-butyl 2-isocyanosuccinate, >=97.0% (GC)
Technical Specifications
| Molecular Formula | C13H21NO4 |
| Molecular Weight | 255.14706 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 57.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 255.14706 Da |
| Heavy Atoms | 18 |
| Complexity | 365.0 |
| SMILES | CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-] |
| InChIKey | JNMQDAODIJHZRX-UHFFFAOYSA-N |
Chemical Property Profile of Di-tert-butyl 2-isocyanosuccinate
Property Insights of Di-tert-butyl 2-isocyanosuccinate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Di-tert-butyl 2-isocyanosuccinate. With a topological polar surface area (TPSA) of 57.0 Ų, Di-tert-butyl 2-isocyanosuccinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Di-tert-butyl 2-isocyanosuccinate 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 Di-tert-butyl 2-isocyanosuccinate?
The CAS number of Di-tert-butyl 2-isocyanosuccinate is 1027757-05-6.
What is the molecular formula of Di-tert-butyl 2-isocyanosuccinate?
The molecular formula of Di-tert-butyl 2-isocyanosuccinate is C13H21NO4.
What is the molecular weight of Di-tert-butyl 2-isocyanosuccinate?
The molecular weight of Di-tert-butyl 2-isocyanosuccinate is 255.14706 g/mol.
Where can I buy Di-tert-butyl 2-isocyanosuccinate?
You can request a quote for Di-tert-butyl 2-isocyanosuccinate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Di-tert-butyl 2-isocyanosuccinate?
Yes, CoreyChem provides custom synthesis services for Di-tert-butyl 2-isocyanosuccinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.