Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)
TL;DR: Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) (CAS 68123-42-2) is a chemical compound with molecular formula C11H12BrNO3 and molecular weight 285.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid bromide
Also Known As: AURORA KA-283, Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide, 3-(2-carboxyethyl)-2-methyl-1,3-benzoxazol-3-ium bromide, 3-beta-Carboxyethyl-2-methylbenzoxazolium bromide, 3-(2-Carboxyethyl)-2-methylbenzoxazolium bromide
| Molecular Formula | C11H12BrNO3 |
|---|---|
| Molecular Weight | 285.00 g/mol |
| LogP | -1.49 |
| Topological Polar Surface Area | 54.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 285.00006 |
| Heavy Atoms | 16 |
| Complexity | 244.0 |
Chemical Identifiers
| CAS Number | 68123-42-2 |
|---|---|
| SMILES | CC1=[N+](C2=CC=CC=C2O1)CCC(=O)O.[Br-] |
| InChIKey | QAAXLMKLZPOHMQ-UHFFFAOYSA-N |
Product Overview
Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) (CAS 68123-42-2), with molecular formula C11H12BrNO3 and molecular weight 285.00 g/mol. IUPAC: 3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid bromide.
Chemical Property Profile of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)
Property Insights of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)
The XLogP value of -1.49 indicates that Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 54.3 Ų, Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) 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 Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)?
The CAS number of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) is 68123-42-2.
What is the molecular formula of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)?
The molecular formula of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) is C11H12BrNO3.
What is the molecular weight of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)?
The molecular weight of Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) is 285.00 g/mol.
Where can I buy Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)?
You can request a quote for Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzoxazolium, 3-(2-carboxyethyl)-2-methyl-, bromide (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.