Allapinine
TL;DR: Allapinine (CAS 97792-45-5) is a chemical compound with molecular formula C32H45BrN2O8 and molecular weight 664.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-[2-[(2S,3S,5S,8S,10R,17R)-3,5,8-trihydroxy-4,6,16-trimethoxy-11-methyl-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]acetyl]phenyl]acetamide bromide
Also Known As: Allapinine, Lappaconite Hydrobromide, Lappaconitine hydrobromide, phtho[2,3-b]azocin-1-ium bromide, (1R,7S,7aS,9S,11aS,12aR,14R)-3-(2-(2-acetamidophenyl)-2-oxoethyl)-7a,9,11a-trihydroxy-6,8,10-trimethoxy-1-methyltetradecahydro-2H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanona
| Molecular Formula | C32H45BrN2O8 |
|---|---|
| Molecular Weight | 664.24 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 664.2359 |
| Heavy Atoms | 43 |
| Complexity | 1150.0 |
Chemical Identifiers
| CAS Number | 97792-45-5 |
|---|---|
| SMILES | CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45[C@@H]2CC([C@H]4[NH+](C3)C)[C@]6(CC([C@]7(C[C@@H]5[C@@]6(C7OC)O)O)OC)O)OC.[Br-] |
| InChIKey | DUHCHCGKLJHQCG-JOJFFJMOSA-N |
Product Overview
Allapinine (CAS 97792-45-5), with molecular formula C32H45BrN2O8 and molecular weight 664.24 g/mol. IUPAC: N-[2-[2-[(2S,3S,5S,8S,10R,17R)-3,5,8-trihydroxy-4,6,16-trimethoxy-11-methyl-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]acetyl]phenyl]acetamide bromide.
Chemical Property Profile of Allapinine
Property Insights of Allapinine
The XLogP value of -2.8 indicates that Allapinine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Allapinine. Following Lipinski's Rule of Five, Allapinine has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Allapinine?
The CAS number of Allapinine is 97792-45-5.
What is the molecular formula of Allapinine?
The molecular formula of Allapinine is C32H45BrN2O8.
What is the molecular weight of Allapinine?
The molecular weight of Allapinine is 664.24 g/mol.
Where can I buy Allapinine?
You can request a quote for Allapinine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allapinine?
Yes, KEHONG BIO provides custom synthesis services for Allapinine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.