RefChem:1098977
TL;DR: RefChem:1098977 (CAS 39890-29-4) is a chemical compound with molecular formula C37H45N3O12 and molecular weight 723.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(azepan-1-yl)-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]ethanone;bis((E)-but-2-enedioic acid)
Also Known As: Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(4-((hexahydro-1H-azepin-1-yl)carbonylmethyl)piperazinyl)methyl-, dimaleate, 1-(azepan-1-yl)-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]ethanone; (E)-but-2-enedioic acid, 1H-Azepine, hexahydro-1-[[4-(spiro[dibenz[b,e]oxepin-11(6H),2'-[1,3]dioxolan]-4'-ylmethyl)-1-piperazinyl]acetyl]-, (Z)-2-butenedioate (1:2), RefChem:1098977
| Molecular Formula | C37H45N3O12 |
|---|---|
| Molecular Weight | 723.30 g/mol |
| LogP | 2.6393 |
| Topological Polar Surface Area | 203.68 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 723.30035 |
| Heavy Atoms | 52 |
| Complexity | 1496.7909 |
Chemical Identifiers
| CAS Number | 39890-29-4 |
|---|---|
| SMILES | C1CCN(CCC1)C(=O)CN2CCN(CC2)CC3OC4(OC3)C5=CC=CC=C5OCC6=CC=CC=C46.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1098977 (CAS 39890-29-4), with molecular formula C37H45N3O12 and molecular weight 723.30 g/mol. IUPAC: 1-(azepan-1-yl)-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]ethanone;bis((E)-but-2-enedioic acid).
Chemical Property Profile of RefChem:1098977
Property Insights of RefChem:1098977
The XLogP value of 2.6393 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1098977. The TPSA of 203.68 Ų indicates high polarity, suggesting RefChem:1098977 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1098977 has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1098977?
The CAS number of RefChem:1098977 is 39890-29-4.
What is the molecular formula of RefChem:1098977?
The molecular formula of RefChem:1098977 is C37H45N3O12.
What is the molecular weight of RefChem:1098977?
The molecular weight of RefChem:1098977 is 723.30 g/mol.
Where can I buy RefChem:1098977?
You can request a quote for RefChem:1098977 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1098977?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1098977 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.