Methyl 4-(1,3-benzothiazol-2-yl)butanoate
TL;DR: Methyl 4-(1,3-benzothiazol-2-yl)butanoate (CAS 100192-34-5) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(1,3-benzothiazol-2-yl)butanoate
Also Known As: methyl 4-(1,3-benzothiazol-2-yl)butanoate, methyl 4-(benzo[d]thiazol-2-yl)butanoate, methyl 4-(2-benzothiazolyl)butanoate, methyl 4-benzothiazol-2-ylbutanoate, 4-benzothiazol-2-yl-butyric acid methyl ester
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 67.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 247.0 |
Chemical Identifiers
| CAS Number | 100192-34-5 |
|---|---|
| SMILES | COC(=O)CCCC1=NC2=CC=CC=C2S1 |
| InChIKey | PETPIBQKDRRSJT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-(1,3-benzothiazol-2-yl)butanoate (CAS 100192-34-5), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: methyl 4-(1,3-benzothiazol-2-yl)butanoate.
Chemical Property Profile of Methyl 4-(1,3-benzothiazol-2-yl)butanoate
Property Insights of Methyl 4-(1,3-benzothiazol-2-yl)butanoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(1,3-benzothiazol-2-yl)butanoate. The TPSA of 67.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(1,3-benzothiazol-2-yl)butanoate. Following Lipinski's Rule of Five, Methyl 4-(1,3-benzothiazol-2-yl)butanoate has 0 hydrogen bond donor(s) and 4 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-(1,3-benzothiazol-2-yl)butanoate?
The CAS number of Methyl 4-(1,3-benzothiazol-2-yl)butanoate is 100192-34-5.
What is the molecular formula of Methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The molecular formula of Methyl 4-(1,3-benzothiazol-2-yl)butanoate is C12H13NO2S.
What is the molecular weight of Methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The molecular weight of Methyl 4-(1,3-benzothiazol-2-yl)butanoate is 235.07 g/mol.
Where can I buy Methyl 4-(1,3-benzothiazol-2-yl)butanoate?
You can request a quote for Methyl 4-(1,3-benzothiazol-2-yl)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(1,3-benzothiazol-2-yl)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(1,3-benzothiazol-2-yl)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.