Methyl 4-(cyclopentylthio)-3-nitrobenzoate
TL;DR: Methyl 4-(cyclopentylthio)-3-nitrobenzoate (CAS 899374-30-2) is a chemical compound with molecular formula C13H15NO4S and molecular weight 281.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-cyclopentylsulfanyl-3-nitrobenzoate
Also Known As: methyl 4-(cyclopentylthio)-3-nitrobenzoate, methyl 4-(cyclopentylsulfanyl)-3-nitrobenzoate, methyl 4-cyclopentylsulfanyl-3-nitrobenzoate, methyl 4-cyclopentylthio-3-nitrobenzoate, methyl4-(cyclopentylthio)-3-nitrobenzoate
| Molecular Formula | C13H15NO4S |
|---|---|
| Molecular Weight | 281.07 g/mol |
| LogP | 3.4161 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 281.07217 |
| Heavy Atoms | 19 |
| Complexity | 497.41663 |
Chemical Identifiers
| CAS Number | 899374-30-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)SC2CCCC2)[N+](=O)[O-] |
Product Overview
Methyl 4-(cyclopentylthio)-3-nitrobenzoate (CAS 899374-30-2), with molecular formula C13H15NO4S and molecular weight 281.07 g/mol. IUPAC: methyl 4-cyclopentylsulfanyl-3-nitrobenzoate.
Chemical Property Profile of Methyl 4-(cyclopentylthio)-3-nitrobenzoate
Property Insights of Methyl 4-(cyclopentylthio)-3-nitrobenzoate
The XLogP value of 3.4161 indicates that Methyl 4-(cyclopentylthio)-3-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(cyclopentylthio)-3-nitrobenzoate. Following Lipinski's Rule of Five, Methyl 4-(cyclopentylthio)-3-nitrobenzoate has 0 hydrogen bond donor(s) and 5 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 Methyl 4-(cyclopentylthio)-3-nitrobenzoate?
The CAS number of Methyl 4-(cyclopentylthio)-3-nitrobenzoate is 899374-30-2.
What is the molecular formula of Methyl 4-(cyclopentylthio)-3-nitrobenzoate?
The molecular formula of Methyl 4-(cyclopentylthio)-3-nitrobenzoate is C13H15NO4S.
What is the molecular weight of Methyl 4-(cyclopentylthio)-3-nitrobenzoate?
The molecular weight of Methyl 4-(cyclopentylthio)-3-nitrobenzoate is 281.07 g/mol.
Where can I buy Methyl 4-(cyclopentylthio)-3-nitrobenzoate?
You can request a quote for Methyl 4-(cyclopentylthio)-3-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(cyclopentylthio)-3-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(cyclopentylthio)-3-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.