3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide
TL;DR: 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide (CAS 32353-63-2) is a chemical compound with molecular formula C12H14NO3+ and molecular weight 220.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid
Also Known As: EINECS 251-009-3, 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide, 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazol-3-ium, 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid, 3-(2-CARBOXYETHYL)-2,5-DIMETHYL-BENZOXAZOLIUM BROMIDE
| Molecular Formula | C12H14NO3+ |
|---|---|
| Molecular Weight | 220.10 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 54.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 220.09737 |
| Heavy Atoms | 16 |
| Complexity | 269.0 |
Chemical Identifiers
| CAS Number | 32353-63-2 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)OC(=[N+]2CCC(=O)O)C |
| InChIKey | DZXZGQDSKCJIGE-UHFFFAOYSA-O |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide (CAS 32353-63-2), with molecular formula C12H14NO3+ and molecular weight 220.10 g/mol. IUPAC: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid.
Chemical Property Profile of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide
Property Insights of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide. With a topological polar surface area (TPSA) of 54.3 Ų, 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide 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 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide?
The CAS number of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide is 32353-63-2.
What is the molecular formula of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide?
The molecular formula of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide is C12H14NO3+.
What is the molecular weight of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide?
The molecular weight of 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide is 220.10 g/mol.
Where can I buy 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide?
You can request a quote for 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Carboxyethyl)-2,5-dimethylbenzoxazolium bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.