Methyl 4-(4-chloro-3-oxobutoxy)benzoate
TL;DR: Methyl 4-(4-chloro-3-oxobutoxy)benzoate (CAS 72155-17-0) is a chemical compound with molecular formula C12H13ClO4 and molecular weight 256.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-(4-chloro-3-oxobutoxy)benzoate
Also Known As: Methyl4- benzoate, methyl 4-(4-chloro-3-oxobutoxy)benzoate, METHYL 4-(4-CHLORO-3-OXO-BUTOXY)BENZOATE, Benzoic acid, 4-(4-chloro-3-oxobutoxy)-, methyl ester, Benzoic acid,4-(4-chloro-3-oxobutoxy)-, methyl ester
| Molecular Formula | C12H13ClO4 |
|---|---|
| Molecular Weight | 256.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 256.05023 |
| Heavy Atoms | 17 |
| Complexity | 259.0 |
Chemical Identifiers
| CAS Number | 72155-17-0 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)OCCC(=O)CCl |
| InChIKey | IAXJIPPRFYGKFN-UHFFFAOYSA-N |
Product Overview
Methyl 4-(4-chloro-3-oxobutoxy)benzoate (CAS 72155-17-0), with molecular formula C12H13ClO4 and molecular weight 256.05 g/mol. IUPAC: methyl 4-(4-chloro-3-oxobutoxy)benzoate.
Chemical Property Profile of Methyl 4-(4-chloro-3-oxobutoxy)benzoate
Property Insights of Methyl 4-(4-chloro-3-oxobutoxy)benzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(4-chloro-3-oxobutoxy)benzoate. With a topological polar surface area (TPSA) of 52.6 Ų, Methyl 4-(4-chloro-3-oxobutoxy)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(4-chloro-3-oxobutoxy)benzoate has 0 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 Methyl 4-(4-chloro-3-oxobutoxy)benzoate?
The CAS number of Methyl 4-(4-chloro-3-oxobutoxy)benzoate is 72155-17-0.
What is the molecular formula of Methyl 4-(4-chloro-3-oxobutoxy)benzoate?
The molecular formula of Methyl 4-(4-chloro-3-oxobutoxy)benzoate is C12H13ClO4.
What is the molecular weight of Methyl 4-(4-chloro-3-oxobutoxy)benzoate?
The molecular weight of Methyl 4-(4-chloro-3-oxobutoxy)benzoate is 256.05 g/mol.
Where can I buy Methyl 4-(4-chloro-3-oxobutoxy)benzoate?
You can request a quote for Methyl 4-(4-chloro-3-oxobutoxy)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-(4-chloro-3-oxobutoxy)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-(4-chloro-3-oxobutoxy)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.