Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-
TL;DR: Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- (CAS 37682-29-4) is a chemical compound with molecular formula C13H15ClO3 and molecular weight 254.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoic acid
Also Known As: 3-Chloro-4-isopropyl-gamma-oxobenzenebutanoic acid, Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-, 3-Chloro-4-(1-methylethyl)-gamma-oxobenzenebutanoic acid, 4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoic acid, 4-[3-chloro-4-(propan-2-yl)phenyl]-4-oxobutanoic acid
| Molecular Formula | C13H15ClO3 |
|---|---|
| Molecular Weight | 254.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 254.07097 |
| Heavy Atoms | 17 |
| Complexity | 288.0 |
Chemical Identifiers
| CAS Number | 37682-29-4 |
|---|---|
| SMILES | CC(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)Cl |
| InChIKey | IABOTBQLHBOLNH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- (CAS 37682-29-4), with molecular formula C13H15ClO3 and molecular weight 254.07 g/mol. IUPAC: 4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoic acid.
Chemical Property Profile of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-
Property Insights of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-. With a topological polar surface area (TPSA) of 54.4 Ų, Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- has 1 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 Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-?
The CAS number of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- is 37682-29-4.
What is the molecular formula of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-?
The molecular formula of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- is C13H15ClO3.
What is the molecular weight of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-?
The molecular weight of Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- is 254.07 g/mol.
Where can I buy Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-?
You can request a quote for Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-?
Yes, KEHONG BIO provides custom synthesis services for Benzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.