4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate
TL;DR: 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate (CAS 94995-05-8) is a chemical compound with molecular formula C18H15N3O6S and molecular weight 401.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate
Also Known As: 4-(1,3-benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate, 4-(benzo[d]thiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate, F0848-0169, 3-benzothiazol-2-yl-1-methylpropyl 3,5-dinitrobenzoate, 3-(1,3-benzothiazol-2-yl)-1-methylpropyl 3,5-dinitrobenzoate
| Molecular Formula | C18H15N3O6S |
|---|---|
| Molecular Weight | 401.07 g/mol |
| LogP | 4.2908 |
| Topological Polar Surface Area | 125.47 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.06815 |
| Heavy Atoms | 28 |
| Complexity | 999.16046 |
Chemical Identifiers
| CAS Number | 94995-05-8 |
|---|---|
| SMILES | CC(CCC1=NC2=CC=CC=C2S1)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate (CAS 94995-05-8), with molecular formula C18H15N3O6S and molecular weight 401.07 g/mol. IUPAC: 4-(1,3-benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate.
Chemical Property Profile of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate
Property Insights of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate
The XLogP value of 4.2908 indicates that 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.47 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 4-(1,3-Benzothiazol-2-yl)butan-2-yl 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
Frequently Asked Questions
What is the CAS number of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate?
The CAS number of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate is 94995-05-8.
What is the molecular formula of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate?
The molecular formula of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate is C18H15N3O6S.
What is the molecular weight of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate?
The molecular weight of 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate is 401.07 g/mol.
Where can I buy 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate?
You can request a quote for 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Benzothiazol-2-yl)butan-2-yl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.