Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride
TL;DR: Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride (CAS 77796-08-8) is a chemical compound with molecular formula C31H36Cl3F2N3O2 and molecular weight 625.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethyl 2-chlorobenzoate;dihydrochloride
Also Known As: Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride, 2-(4-{2-[8-Fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]ethyl}piperazin-1-yl)ethyl 2-chlorobenzoate--hydrogen chloride (1/2), 2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethyl 2-chlorobenzoate dihydrochloride, RefChem:326842
| Molecular Formula | C31H36Cl3F2N3O2 |
|---|---|
| Molecular Weight | 625.18 g/mol |
| LogP | 6.6685 |
| Topological Polar Surface Area | 36.02 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 625.18414 |
| Heavy Atoms | 41 |
| Complexity | 1273.7179 |
Chemical Identifiers
| CAS Number | 77796-08-8 |
|---|---|
| SMILES | C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCOC(=O)C4=CC=CC=C4Cl)C5=CC=C(C=C5)F.Cl.Cl |
Product Overview
Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride (CAS 77796-08-8), with molecular formula C31H36Cl3F2N3O2 and molecular weight 625.18 g/mol. IUPAC: 2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethyl 2-chlorobenzoate;dihydrochloride.
Chemical Property Profile of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride
Property Insights of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride
The XLogP value of 6.6685 indicates that Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.02 Ų, Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride?
The CAS number of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride is 77796-08-8.
What is the molecular formula of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride?
The molecular formula of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride is C31H36Cl3F2N3O2.
What is the molecular weight of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride?
The molecular weight of Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride is 625.18 g/mol.
Where can I buy Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride?
You can request a quote for Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.