Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
TL;DR: Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 438220-75-8) is a chemical compound with molecular formula C13H19NO2S and molecular weight 253.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Also Known As: sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, butan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate, 1-Allyl-5-oxo-pyrrolidine-3-carboxylic acid, sec-Butyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 2-amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid sec-butyl ester
| Molecular Formula | C13H19NO2S |
|---|---|
| Molecular Weight | 253.11 g/mol |
| LogP | 3.1644 |
| Topological Polar Surface Area | 52.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 253.11365 |
| Heavy Atoms | 17 |
| Complexity | 425.2991 |
Chemical Identifiers
| CAS Number | 438220-75-8 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=C(SC2=C1CCCC2)N |
Product Overview
Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CAS 438220-75-8), with molecular formula C13H19NO2S and molecular weight 253.11 g/mol. IUPAC: butan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
Chemical Property Profile of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Property Insights of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
The XLogP value of 3.1644 indicates that Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.32 Ų, Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has 1 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 Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The CAS number of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 438220-75-8.
What is the molecular formula of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular formula of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C13H19NO2S.
What is the molecular weight of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The molecular weight of Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is 253.11 g/mol.
Where can I buy Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
You can request a quote for Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.