3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate
TL;DR: 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate (CAS 368869-87-8) is a chemical compound with molecular formula C10H9NO3 and molecular weight 191.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
Also Known As: 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate, 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine, 3,4-Dihydro-2h-1,5-benzodioxepin-7-ylisocyanate, 2H-1,5-Benzodioxepin,3,4-dihydro-7-isocyanato-, 2H,3H,4H-benzo[b]1,4-dioxepin-7-isocyanate
| Molecular Formula | C10H9NO3 |
|---|---|
| Molecular Weight | 191.06 g/mol |
| LogP | 1.8152 |
| Topological Polar Surface Area | 47.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 191.05824 |
| Heavy Atoms | 14 |
| Complexity | 382.95355 |
Chemical Identifiers
| CAS Number | 368869-87-8 |
|---|---|
| SMILES | C1COC2=C(C=C(C=C2)N=C=O)OC1 |
Product Overview
3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate (CAS 368869-87-8), with molecular formula C10H9NO3 and molecular weight 191.06 g/mol. IUPAC: 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine.
Chemical Property Profile of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate
Property Insights of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate
The XLogP value of 1.8152 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate. With a topological polar surface area (TPSA) of 47.89 Ų, 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate has 0 hydrogen bond donor(s) and 4 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 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate?
The CAS number of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate is 368869-87-8.
What is the molecular formula of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate?
The molecular formula of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate is C10H9NO3.
What is the molecular weight of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate?
The molecular weight of 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate is 191.06 g/mol.
Where can I buy 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate?
You can request a quote for 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dihydro-2H-1,5-benzodioxepin-7-yl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.