4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate
TL;DR: 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate (CAS 93870-25-8) is a chemical compound with molecular formula C18H15N3O6S and molecular weight 401.06815 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate
Also Known As: 4-(1,3-benzothiazol-2-yl)butyl 3,5-dinitrobenzoate, 4-(benzo[d]thiazol-2-yl)butyl 3,5-dinitrobenzoate, 4-benzothiazol-2-ylbutyl 3,5-dinitrobenzoate, 1-benzothiazol-2-yl-4-(3,5-dinitro-benzoyloxy)-butane, F0848-0222
Technical Specifications
| Molecular Formula | C18H15N3O6S |
| Molecular Weight | 401.06815 g/mol |
| XLogP | 4.6 |
| Topological Polar Surface Area (TPSA) | 159.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.06815 Da |
| Heavy Atoms | 28 |
| Complexity | 559.0 |
| SMILES | C1=CC=C2C(=C1)N=C(S2)CCCCOC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | YMLOBHWCCBCLQN-UHFFFAOYSA-N |
Chemical Property Profile of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate
Property Insights of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate
The XLogP value of 4.6 indicates that 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 159.0 Ų indicates high polarity, suggesting 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate?
The CAS number of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate is 93870-25-8.
What is the molecular formula of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate?
The molecular formula of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate is C18H15N3O6S.
What is the molecular weight of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate?
The molecular weight of 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate is 401.06815 g/mol.
Where can I buy 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate?
You can request a quote for 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate?
Yes, CoreyChem provides custom synthesis services for 4-(1,3-Benzothiazol-2-yl)butyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.