3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
TL;DR: 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine (CAS 178979-87-8) is a chemical compound with molecular formula C17H14N2S and molecular weight 278.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
Also Known As: 3-Ncs-dizocilpine, MK801-Ncs-3, MK-801 3-isothiocyanate, 3-Isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine, 5h-dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-3-isothiocyanato-5-methyl-
| Molecular Formula | C17H14N2S |
|---|---|
| Molecular Weight | 278.09 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 278.08777 |
| Heavy Atoms | 20 |
| Complexity | 444.0 |
Chemical Identifiers
| CAS Number | 178979-87-8 |
|---|---|
| SMILES | CC12C3=CC=CC=C3C(N1)CC4=C2C=C(C=C4)N=C=S |
| InChIKey | IROZIFSXGAXYRY-UHFFFAOYSA-N |
Product Overview
3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine (CAS 178979-87-8), with molecular formula C17H14N2S and molecular weight 278.09 g/mol. IUPAC: 4-isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene.
Chemical Property Profile of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
Property Insights of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
The XLogP value of 4.2 indicates that 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 56.5 Ų, 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine has 1 hydrogen bond donor(s) and 3 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-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine?
The CAS number of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine is 178979-87-8.
What is the molecular formula of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine?
The molecular formula of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine is C17H14N2S.
What is the molecular weight of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine?
The molecular weight of 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine is 278.09 g/mol.
Where can I buy 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine?
You can request a quote for 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine?
Yes, KEHONG BIO provides custom synthesis services for 3-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.