tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate
TL;DR: tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate (CAS 5748-21-0) is a chemical compound with molecular formula C12H21ClO2 and molecular weight 232.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate
Also Known As: Trimedlure, Trimedlure B2, tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate, tert-butyl (1S,2S,4S)-4-chloro-2-methyl-cyclohexane-1-carboxylate, Cyclohexanecarboxylic acid, 4-chloro-2-methyl-, 1,1-dimethylethyl ester, (1alpha,2beta,4beta)-
| Molecular Formula | C12H21ClO2 |
|---|---|
| Molecular Weight | 232.12 g/mol |
| LogP | 3.3717 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 232.123 |
| Heavy Atoms | 15 |
| Complexity | 232.26685 |
Chemical Identifiers
| CAS Number | 5748-21-0 |
|---|---|
| SMILES | C[C@H]1C[C@H](CC[C@@H]1C(=O)OC(C)(C)C)Cl |
Product Overview
tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate (CAS 5748-21-0), with molecular formula C12H21ClO2 and molecular weight 232.12 g/mol. IUPAC: tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate.
Chemical Property Profile of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate
Property Insights of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate
The XLogP value of 3.3717 indicates that tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate has 0 hydrogen bond donor(s) and 2 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 tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate?
The CAS number of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate is 5748-21-0.
What is the molecular formula of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate?
The molecular formula of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate is C12H21ClO2.
What is the molecular weight of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate?
The molecular weight of tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate is 232.12 g/mol.
Where can I buy tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate?
You can request a quote for tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for tert-butyl (1S,2S,4S)-4-chloro-2-methylcyclohexane-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.