3n-butyrate
TL;DR: 3n-butyrate (CAS 125161-47-9) is a chemical compound with molecular formula C13H22O7 and molecular weight 290.13657 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(3aR,5R,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
Also Known As: 3n-butyrate, Mag-3BUT, Esterbut 3, Monobut 3, 3n-But
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C13H22O7 |
| Molecular Weight | 290.13657 g/mol |
| XLogP | -0.2 |
| Topological Polar Surface Area (TPSA) | 94.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 290.13657 Da |
| Heavy Atoms | 20 |
| Complexity | 357.0 |
| SMILES | CCCC(=O)O[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@@H](CO)O)OC(O2)(C)C |
| InChIKey | WFVFQUPBGWFLMB-DVYMNCLGSA-N |
Chemical Property Profile of 3n-butyrate
Property Insights of 3n-butyrate
The XLogP value of -0.2 indicates that 3n-butyrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 94.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3n-butyrate. Following Lipinski's Rule of Five, 3n-butyrate has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3n-butyrate?
The CAS number of 3n-butyrate is 125161-47-9.
What is the molecular formula of 3n-butyrate?
The molecular formula of 3n-butyrate is C13H22O7.
What is the molecular weight of 3n-butyrate?
The molecular weight of 3n-butyrate is 290.13657 g/mol.
Where can I buy 3n-butyrate?
You can request a quote for 3n-butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3n-butyrate?
Yes, CoreyChem provides custom synthesis services for 3n-butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.