3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)
TL;DR: 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) (CAS 67874-95-7) is a chemical compound with molecular formula C15H17N3O3 and molecular weight 287.12698 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
azepan-2-one;1,3-diisocyanato-2-methylbenzene
Also Known As: Toluene diisocyanate, epsilon-caprolactam polymer, (C9-H6-N2-O2.C6-H11-N-O)x-, azepan-2-one; 1,3-diisocyanato-2-methylbenzene, Toluene diisocyanate and epsilon-polycaprolactone polyester, 2H-Azepin-2-one, hexahydro-, polymer with 1,3-diisocyanatomethylbenzene
Technical Specifications
| Molecular Formula | C15H17N3O3 |
| Molecular Weight | 287.12698 g/mol |
| XLogP | 2.60622 |
| Topological Polar Surface Area (TPSA) | 88.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 287.12698 Da |
| Heavy Atoms | 21 |
| Complexity | 329.0 |
| SMILES | CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)NCC1 |
| InChIKey | MMTVMMWPTIRCGX-UHFFFAOYSA-N |
Chemical Property Profile of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)
Property Insights of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)
The XLogP value of 2.60622 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1). The TPSA of 88.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1). Following Lipinski's Rule of Five, 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) has 1 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 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)?
The CAS number of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) is 67874-95-7.
What is the molecular formula of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)?
The molecular formula of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) is C15H17N3O3.
What is the molecular weight of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)?
The molecular weight of 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) is 287.12698 g/mol.
Where can I buy 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)?
You can request a quote for 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1)?
Yes, CoreyChem provides custom synthesis services for 3,4,5,6-Tetrahydro-2H-azepin-7-ol--1,3-diisocyanato-2-methylbenzene (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.