Caesalpinine A
TL;DR: Caesalpinine A (CAS 85702-14-3) is a chemical compound with molecular formula C25H31N3O3 and molecular weight 421.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
13-[hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
Also Known As: Caesalpinine A, 9-Hydroxy-13-[hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadec-9-en-14-one, 13-[hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
| Molecular Formula | C25H31N3O3 |
|---|---|
| Molecular Weight | 421.24 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 421.23654 |
| Heavy Atoms | 31 |
| Complexity | 601.0 |
Chemical Identifiers
| CAS Number | 85702-14-3 |
|---|---|
| SMILES | C1CCN2CC(CNC(=O)CC(NC1)C3=CC=CC=C3)C(C2=O)C(C4=CC=CC=C4)O |
| InChIKey | SHBCCFGHZDXOET-UHFFFAOYSA-N |
Product Overview
Caesalpinine A (CAS 85702-14-3), with molecular formula C25H31N3O3 and molecular weight 421.24 g/mol. IUPAC: 13-[hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione.
Chemical Property Profile of Caesalpinine A
Property Insights of Caesalpinine A
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Caesalpinine A. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Caesalpinine A. Following Lipinski's Rule of Five, Caesalpinine A has 3 hydrogen bond donor(s) and 4 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 Caesalpinine A?
The CAS number of Caesalpinine A is 85702-14-3.
What is the molecular formula of Caesalpinine A?
The molecular formula of Caesalpinine A is C25H31N3O3.
What is the molecular weight of Caesalpinine A?
The molecular weight of Caesalpinine A is 421.24 g/mol.
Where can I buy Caesalpinine A?
You can request a quote for Caesalpinine A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Caesalpinine A?
Yes, KEHONG BIO provides custom synthesis services for Caesalpinine A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.