Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide
TL;DR: Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide (CAS 18729-31-2) is a chemical compound with molecular formula C22H28BrNO3 and molecular weight 433.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-(2-phenoxyethyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide
Also Known As: TA 27, 1-(2-Phenoxyethyl)-4-phenylisonipecotic acid ethyl ester hydrobromide, ethyl 1-(2-phenoxyethyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide, ISONIPECOTIC ACID, 1-(2-PHENOXYETHYL)-4-PHENYL-, ETHYL ESTER, HYDROBROMIDE
| Molecular Formula | C22H28BrNO3 |
|---|---|
| Molecular Weight | 433.13 g/mol |
| LogP | -0.75 |
| Topological Polar Surface Area | 40.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 433.12527 |
| Heavy Atoms | 27 |
| Complexity | 419.0 |
Chemical Identifiers
| CAS Number | 18729-31-2 |
|---|---|
| SMILES | CCOC(=O)C1(CC[NH+](CC1)CCOC2=CC=CC=C2)C3=CC=CC=C3.[Br-] |
| InChIKey | PKYPVIJHPYKGNV-UHFFFAOYSA-N |
Product Overview
Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide (CAS 18729-31-2), with molecular formula C22H28BrNO3 and molecular weight 433.13 g/mol. IUPAC: ethyl 1-(2-phenoxyethyl)-4-phenylpiperidin-1-ium-4-carboxylate bromide.
Chemical Property Profile of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide
Property Insights of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide
The XLogP value of -0.75 indicates that Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 40.0 Ų, Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide has 1 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 Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide?
The CAS number of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide is 18729-31-2.
What is the molecular formula of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide?
The molecular formula of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide is C22H28BrNO3.
What is the molecular weight of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide?
The molecular weight of Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide is 433.13 g/mol.
Where can I buy Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide?
You can request a quote for Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide?
Yes, KEHONG BIO provides custom synthesis services for Isonipecotic acid, 1-(2-phenoxyethyl)-4-phenyl-, ethyl ester, hydrobromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.