Butanedioic acid, methyl phenylmethyl ester
TL;DR: Butanedioic acid, methyl phenylmethyl ester (CAS 119450-11-2) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-O-benzyl 1-O-methyl butanedioate
Also Known As: benzyl methyl succinate, Methyl benzyl succinate, Butanedioic acid, methyl phenylmethyl ester, Benzyl methyl butanedioate, 1-Benzyl 4-methyl succinate
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 119450-11-2 |
|---|---|
| SMILES | COC(=O)CCC(=O)OCC1=CC=CC=C1 |
| InChIKey | MUXGHJRHNFYSBX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanedioic acid, methyl phenylmethyl ester (CAS 119450-11-2), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 4-O-benzyl 1-O-methyl butanedioate.
Chemical Property Profile of Butanedioic acid, methyl phenylmethyl ester
Property Insights of Butanedioic acid, methyl phenylmethyl ester
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanedioic acid, methyl phenylmethyl ester. With a topological polar surface area (TPSA) of 52.6 Ų, Butanedioic acid, methyl phenylmethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanedioic acid, methyl phenylmethyl ester 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 Butanedioic acid, methyl phenylmethyl ester?
The CAS number of Butanedioic acid, methyl phenylmethyl ester is 119450-11-2.
What is the molecular formula of Butanedioic acid, methyl phenylmethyl ester?
The molecular formula of Butanedioic acid, methyl phenylmethyl ester is C12H14O4.
What is the molecular weight of Butanedioic acid, methyl phenylmethyl ester?
The molecular weight of Butanedioic acid, methyl phenylmethyl ester is 222.09 g/mol.
Where can I buy Butanedioic acid, methyl phenylmethyl ester?
You can request a quote for Butanedioic acid, methyl phenylmethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanedioic acid, methyl phenylmethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanedioic acid, methyl phenylmethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.