Methyl 2-(3-oxobutanoylamino)benzoate
TL;DR: Methyl 2-(3-oxobutanoylamino)benzoate (CAS 81937-41-9) is a chemical compound with molecular formula C12H13NO4 and molecular weight 235.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(3-oxobutanoylamino)benzoate
Also Known As: methyl 2-(3-oxobutanoylamino)benzoate, Methyl 2-(3-oxobutanamido)benzoate, methyl 2-(acetoacetylamino)benzoate, Methyl N-acetoacetylanthranilate, Methyl2-(3-oxobutanamido)benzoate
| Molecular Formula | C12H13NO4 |
|---|---|
| Molecular Weight | 235.08 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 72.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 235.08446 |
| Heavy Atoms | 17 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 81937-41-9 |
|---|---|
| SMILES | CC(=O)CC(=O)NC1=CC=CC=C1C(=O)OC |
| InChIKey | ZMRPSFSQZDTZLX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-(3-oxobutanoylamino)benzoate (CAS 81937-41-9), with molecular formula C12H13NO4 and molecular weight 235.08 g/mol. IUPAC: methyl 2-(3-oxobutanoylamino)benzoate.
Chemical Property Profile of Methyl 2-(3-oxobutanoylamino)benzoate
Property Insights of Methyl 2-(3-oxobutanoylamino)benzoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-(3-oxobutanoylamino)benzoate. The TPSA of 72.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-(3-oxobutanoylamino)benzoate. Following Lipinski's Rule of Five, Methyl 2-(3-oxobutanoylamino)benzoate 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 Methyl 2-(3-oxobutanoylamino)benzoate?
The CAS number of Methyl 2-(3-oxobutanoylamino)benzoate is 81937-41-9.
What is the molecular formula of Methyl 2-(3-oxobutanoylamino)benzoate?
The molecular formula of Methyl 2-(3-oxobutanoylamino)benzoate is C12H13NO4.
What is the molecular weight of Methyl 2-(3-oxobutanoylamino)benzoate?
The molecular weight of Methyl 2-(3-oxobutanoylamino)benzoate is 235.08 g/mol.
Where can I buy Methyl 2-(3-oxobutanoylamino)benzoate?
You can request a quote for Methyl 2-(3-oxobutanoylamino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-(3-oxobutanoylamino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-(3-oxobutanoylamino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.