RefChem:335785
TL;DR: RefChem:335785 (CAS 67061-93-2) is a chemical compound with molecular formula C19H20N4O7S and molecular weight 448.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9,10,12-trimethyl-3-thia-12-azatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene;2,4,6-trinitrophenol
Also Known As: 6,7,10-Trimethyl-5,9-imino-4,5,8,9-tetrahydro-cycloocta(b)-thiophenpicrat [German], 6,7,10-Trimethyl-5,9-imino-4,5,8,9-tetrahydro-cycloocta(b)-thiophenpicrat, Cycloocta(b)thiophen-5,9-imine, 4,5,8,9-tetrahydro-6,7,10-trimethyl-, compd. with 2,4,6-trinitrophenol (1:1), 2,4,6-Trinitrophenol--6,7,10-trimethyl-4,5,8,9-tetrahydro-5,9-epiminocycloocta[b]thiophene (1/1), RefChem:335785
| Molecular Formula | C19H20N4O7S |
|---|---|
| Molecular Weight | 448.11 g/mol |
| LogP | 4.5026 |
| Topological Polar Surface Area | 152.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 448.10526 |
| Heavy Atoms | 31 |
| Complexity | 1075.421 |
Chemical Identifiers
| CAS Number | 67061-93-2 |
|---|---|
| SMILES | CC1=C(C2CC3=C(C(C1)N2C)SC=C3)C.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
RefChem:335785 (CAS 67061-93-2), with molecular formula C19H20N4O7S and molecular weight 448.11 g/mol. IUPAC: 9,10,12-trimethyl-3-thia-12-azatricyclo[6.3.1.02,6]dodeca-2(6),4,9-triene;2,4,6-trinitrophenol.
Chemical Property Profile of RefChem:335785
Property Insights of RefChem:335785
The XLogP value of 4.5026 indicates that RefChem:335785 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 152.89 Ų indicates high polarity, suggesting RefChem:335785 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:335785 has 1 hydrogen bond donor(s) and 9 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 RefChem:335785?
The CAS number of RefChem:335785 is 67061-93-2.
What is the molecular formula of RefChem:335785?
The molecular formula of RefChem:335785 is C19H20N4O7S.
What is the molecular weight of RefChem:335785?
The molecular weight of RefChem:335785 is 448.11 g/mol.
Where can I buy RefChem:335785?
You can request a quote for RefChem:335785 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:335785?
Yes, KEHONG BIO provides custom synthesis services for RefChem:335785 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.