Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester
TL;DR: Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester (CAS 100599-64-2) is a chemical compound with molecular formula C19H18ClNO2 and molecular weight 327.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
Also Known As: alpha-cyanobenzyl 2-(4-chlorophenyl)-3-methylbutanoate, Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester, [cyano(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate, (cyano-phenyl-methyl) 2-(4-chlorophenyl)-3-methyl-butanoate, CYANO(PHENYL)METHYL 2-(4-CHLOROPHENYL)-3-METHYLBUTANOATE
| Molecular Formula | C19H18ClNO2 |
|---|---|
| Molecular Weight | 327.10 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 327.1026 |
| Heavy Atoms | 23 |
| Complexity | 428.0 |
Chemical Identifiers
| CAS Number | 100599-64-2 |
|---|---|
| SMILES | CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC=CC=C2 |
| InChIKey | VWBYREHEGLJQDL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester (CAS 100599-64-2), with molecular formula C19H18ClNO2 and molecular weight 327.10 g/mol. IUPAC: [cyano(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.
Chemical Property Profile of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester
Property Insights of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester
The XLogP value of 4.7 indicates that Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester has 0 hydrogen bond donor(s) and 3 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 Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester?
The CAS number of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester is 100599-64-2.
What is the molecular formula of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester?
The molecular formula of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester is C19H18ClNO2.
What is the molecular weight of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester?
The molecular weight of Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester is 327.10 g/mol.
Where can I buy Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester?
You can request a quote for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-, cyanophenylmethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.