RefChem:1087627
TL;DR: RefChem:1087627 (CAS 28121-31-5) is a chemical compound with molecular formula C33H39ClN4O9 and molecular weight 670.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-carbamoyl-1-[3-(3-chlorobenzo[b][1]benzazepin-11-yl)propyl]piperidin-1-ium-4-yl]-dimethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate)
Also Known As: Isonipecotamide, 1-(3-(3-chloro-5H-dibenz(b,f)azepin-5-yl)propyl)-4-(dimethylamino)-, maleate (1:2), ISONIPECOTAMIDE, 1-(3-(3-CHLORO-5H-DIBENZ(b,f)AZEPIN-5-YL)PROPYL)-4-(DIMETHYLAMI, [4-carbamoyl-1-[3-(3-chlorobenzo[b][1]benzazepin-11-yl)propyl]piperidin-1-ium-4-yl]-dimethylazanium; (Z)-4-hydroxy-4-oxobut-2-enoate, RefChem:1087627
| Molecular Formula | C33H39ClN4O9 |
|---|---|
| Molecular Weight | 670.24 g/mol |
| LogP | -1.8465 |
| Topological Polar Surface Area | 210.07 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 670.24054 |
| Heavy Atoms | 47 |
| Complexity | 1463.7031 |
Chemical Identifiers
| CAS Number | 28121-31-5 |
|---|---|
| SMILES | C[NH+](C1(CC[NH+](CC1)CCCN2C3=CC=CC=C3C=CC4=C2C=CC(=C4)Cl)C(=O)N)C.C(=C\C(=O)[O-])\C(=O)O.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
RefChem:1087627 (CAS 28121-31-5), with molecular formula C33H39ClN4O9 and molecular weight 670.24 g/mol. IUPAC: [4-carbamoyl-1-[3-(3-chlorobenzo[b][1]benzazepin-11-yl)propyl]piperidin-1-ium-4-yl]-dimethylazanium;bis((Z)-4-hydroxy-4-oxobut-2-enoate).
Chemical Property Profile of RefChem:1087627
Property Insights of RefChem:1087627
The XLogP value of -1.8465 indicates that RefChem:1087627 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 210.07 Ų indicates high polarity, suggesting RefChem:1087627 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1087627 has 5 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1087627?
The CAS number of RefChem:1087627 is 28121-31-5.
What is the molecular formula of RefChem:1087627?
The molecular formula of RefChem:1087627 is C33H39ClN4O9.
What is the molecular weight of RefChem:1087627?
The molecular weight of RefChem:1087627 is 670.24 g/mol.
Where can I buy RefChem:1087627?
You can request a quote for RefChem:1087627 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1087627?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1087627 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.