RefChem:1084708
TL;DR: RefChem:1084708 (CAS 14120-85-5) is a chemical compound with molecular formula C30H34BrNO3 and molecular weight 535.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-(3-oxo-4,4-diphenylbutyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide
Also Known As: Isonipecotic acid, 1-(4,4-diphenyl-3-oxobutyl)-4-phenyl-, ethyl ester, hydrobromide, 1-(4,4-Diphenyl-3-oxobutyl)-4-carbethoxy-4-phenylpiperidine hydrobromide, 4-Piperidinecarboxylic acid, 1-(4,4-diphenyl-3-oxobutyl)-4-phenyl-, ethyl ester, HBr, ethyl 1-(3-oxo-4,4-diphenylbutyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide, Ethyl 1-(3-oxo-4,4-diphenylbutyl)-4-phenylpiperidine-4-carboxylate--hydrogen bromide (1/1)
| Molecular Formula | C30H34BrNO3 |
|---|---|
| Molecular Weight | 535.17 g/mol |
| LogP | 0.96 |
| Topological Polar Surface Area | 47.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 535.1722 |
| Heavy Atoms | 35 |
| Complexity | 617.0 |
Chemical Identifiers
| CAS Number | 14120-85-5 |
|---|---|
| SMILES | CCOC(=O)C1(CC[NH+](CC1)CCC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Br-] |
| InChIKey | PSSMPEOGGKKDRX-UHFFFAOYSA-N |
Product Overview
RefChem:1084708 (CAS 14120-85-5), with molecular formula C30H34BrNO3 and molecular weight 535.17 g/mol. IUPAC: ethyl 1-(3-oxo-4,4-diphenylbutyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide.
Chemical Property Profile of RefChem:1084708
Property Insights of RefChem:1084708
The XLogP value of 0.96 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1084708. With a topological polar surface area (TPSA) of 47.8 Ų, RefChem:1084708 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1084708 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1084708?
The CAS number of RefChem:1084708 is 14120-85-5.
What is the molecular formula of RefChem:1084708?
The molecular formula of RefChem:1084708 is C30H34BrNO3.
What is the molecular weight of RefChem:1084708?
The molecular weight of RefChem:1084708 is 535.17 g/mol.
Where can I buy RefChem:1084708?
You can request a quote for RefChem:1084708 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1084708?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1084708 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.