2-Benzoylaminomalonic acid, dimethyl ester
TL;DR: 2-Benzoylaminomalonic acid, dimethyl ester (CAS 53872-43-8) is a chemical compound with molecular formula C12H13NO5 and molecular weight 251.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-benzamidopropanedioate
Also Known As: dimethyl 2-benzamidomalonate, dimethyl 2-benzamidopropanedioate, Dimethyl 2-(benzoylamino)malonate, dimethyl(benzoylamino)propanedioate, Dimethyl 2-(benzoylamino)malonate #
| Molecular Formula | C12H13NO5 |
|---|---|
| Molecular Weight | 251.08 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 251.07938 |
| Heavy Atoms | 18 |
| Complexity | 306.0 |
Chemical Identifiers
| CAS Number | 53872-43-8 |
|---|---|
| SMILES | COC(=O)C(C(=O)OC)NC(=O)C1=CC=CC=C1 |
| InChIKey | VWUHJJGWTWNYGP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Benzoylaminomalonic acid, dimethyl ester (CAS 53872-43-8), with molecular formula C12H13NO5 and molecular weight 251.08 g/mol. IUPAC: dimethyl 2-benzamidopropanedioate.
Chemical Property Profile of 2-Benzoylaminomalonic acid, dimethyl ester
Property Insights of 2-Benzoylaminomalonic acid, dimethyl ester
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzoylaminomalonic acid, dimethyl ester. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Benzoylaminomalonic acid, dimethyl ester. Following Lipinski's Rule of Five, 2-Benzoylaminomalonic acid, dimethyl ester has 1 hydrogen bond donor(s) and 5 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 2-Benzoylaminomalonic acid, dimethyl ester?
The CAS number of 2-Benzoylaminomalonic acid, dimethyl ester is 53872-43-8.
What is the molecular formula of 2-Benzoylaminomalonic acid, dimethyl ester?
The molecular formula of 2-Benzoylaminomalonic acid, dimethyl ester is C12H13NO5.
What is the molecular weight of 2-Benzoylaminomalonic acid, dimethyl ester?
The molecular weight of 2-Benzoylaminomalonic acid, dimethyl ester is 251.08 g/mol.
Where can I buy 2-Benzoylaminomalonic acid, dimethyl ester?
You can request a quote for 2-Benzoylaminomalonic acid, dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzoylaminomalonic acid, dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzoylaminomalonic acid, dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.