Triacetylindicine
TL;DR: Triacetylindicine (CAS 5245-87-4) is a chemical compound with molecular formula C21H31NO8 and molecular weight 425.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate
Also Known As: Triacetylindicine, Indicine triacetate, KST-1A5317, [1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methyl 2,3-bis(acetyloxy)-2-(propan-2-yl)butanoate, (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate
| Molecular Formula | C21H31NO8 |
|---|---|
| Molecular Weight | 425.20 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Exact Mass | 425.20496 |
| Heavy Atoms | 30 |
| Complexity | 731.0 |
Chemical Identifiers
| CAS Number | 5245-87-4 |
|---|---|
| SMILES | CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C |
| InChIKey | KUYONALXCVNWJX-UHFFFAOYSA-N |
Product Overview
Triacetylindicine (CAS 5245-87-4), with molecular formula C21H31NO8 and molecular weight 425.20 g/mol. IUPAC: (7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-acetyloxy-2-(1-acetyloxyethyl)-3-methylbutanoate.
Chemical Property Profile of Triacetylindicine
Property Insights of Triacetylindicine
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Triacetylindicine. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Triacetylindicine. Following Lipinski's Rule of Five, Triacetylindicine has 0 hydrogen bond donor(s) and 9 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 Triacetylindicine?
The CAS number of Triacetylindicine is 5245-87-4.
What is the molecular formula of Triacetylindicine?
The molecular formula of Triacetylindicine is C21H31NO8.
What is the molecular weight of Triacetylindicine?
The molecular weight of Triacetylindicine is 425.20 g/mol.
Where can I buy Triacetylindicine?
You can request a quote for Triacetylindicine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Triacetylindicine?
Yes, KEHONG BIO provides custom synthesis services for Triacetylindicine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.