Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)
TL;DR: Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) (CAS 69787-81-1) is a chemical compound with molecular formula C18H23NO5S and molecular weight 365.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(2-aminophenyl)butanoate;4-methylbenzenesulfonic acid
Also Known As: methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1), methyl 4-(2-aminophenyl)butanoate; 4-methylbenzenesulfonic acid, methyl 4-(2-aminophenyl)butanoate,4-methylbenzenesulfonic acid, 4-Methylbenzene-1-sulfonic acid--methyl 4-(2-aminophenyl)butanoate (1/1)
| Molecular Formula | C18H23NO5S |
|---|---|
| Molecular Weight | 365.13 g/mol |
| LogP | 3.00622 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 365.1297 |
| Heavy Atoms | 25 |
| Complexity | 388.0 |
Chemical Identifiers
| CAS Number | 69787-81-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.COC(=O)CCCC1=CC=CC=C1N |
| InChIKey | VLWUHGPYBHLTMF-UHFFFAOYSA-N |
Product Overview
Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) (CAS 69787-81-1), with molecular formula C18H23NO5S and molecular weight 365.13 g/mol. IUPAC: methyl 4-(2-aminophenyl)butanoate;4-methylbenzenesulfonic acid.
Chemical Property Profile of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)
Property Insights of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)
The XLogP value of 3.00622 indicates that Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1). Following Lipinski's Rule of Five, Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) has 2 hydrogen bond donor(s) and 6 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-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)?
The CAS number of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) is 69787-81-1.
What is the molecular formula of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)?
The molecular formula of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) is C18H23NO5S.
What is the molecular weight of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)?
The molecular weight of Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) is 365.13 g/mol.
Where can I buy Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)?
You can request a quote for Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1)?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(2-aminophenyl)butanoate 4-methylbenzenesulfonate(1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.