RefChem:1057398
TL;DR: RefChem:1057398 (CAS 81320-46-9) is a chemical compound with molecular formula C22H25NO6 and molecular weight 399.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine;(E)-but-2-enedioic acid
Also Known As: 11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N-(1-methylethyl)-, (+-)-, (E)-2-butenedioate (1:1), N-Isopropyl 2-(dibenzo(b,e) 1,4-dioxepin-11-yl)ethylamine fumarate [French], N-Isopropyl 2-(dibenzo(b,e) 1,4-dioxepin-11-yl)ethylamine fumarate, N-(2-(1H-DIBENZO[B,E][1,4]DIOXEPIN-11-YL)ETHYL)PROPAN-2-AMINE FUMARATE, N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine; (E)-but-2-enedioic acid
| Molecular Formula | C22H25NO6 |
|---|---|
| Molecular Weight | 399.17 g/mol |
| LogP | 4.0123 |
| Topological Polar Surface Area | 105.09 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 399.16818 |
| Heavy Atoms | 29 |
| Complexity | 845.8859 |
Chemical Identifiers
| CAS Number | 81320-46-9 |
|---|---|
| SMILES | CC(C)NCCC1C2=CC=CC=C2OC3=CC=CC=C3O1.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1057398 (CAS 81320-46-9), with molecular formula C22H25NO6 and molecular weight 399.17 g/mol. IUPAC: N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine;(E)-but-2-enedioic acid.
Chemical Property Profile of RefChem:1057398
Property Insights of RefChem:1057398
The XLogP value of 4.0123 indicates that RefChem:1057398 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 105.09 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1057398. Following Lipinski's Rule of Five, RefChem:1057398 has 3 hydrogen bond donor(s) and 5 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 RefChem:1057398?
The CAS number of RefChem:1057398 is 81320-46-9.
What is the molecular formula of RefChem:1057398?
The molecular formula of RefChem:1057398 is C22H25NO6.
What is the molecular weight of RefChem:1057398?
The molecular weight of RefChem:1057398 is 399.17 g/mol.
Where can I buy RefChem:1057398?
You can request a quote for RefChem:1057398 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1057398?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1057398 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.