3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid
TL;DR: 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid (CAS 54940-98-6) is a chemical compound with molecular formula C12H15Br2NO2 and molecular weight 362.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[bis(2-bromoethyl)amino]-4-methylbenzoic acid
Also Known As: 3-(Bis(2-bromoethyl)amino)-p-toluic acid, 3-[bis(2-bromoethyl)amino]-4-methylbenzoic acid, p-Toluic acid, 3-(bis(2-bromoethyl)amino)-, 3-[Bis(2-bromoethyl)amino]-p-toluic acid, Benzoic acid, 3-(bis(2-bromoethyl)amino)-4-methyl-
| Molecular Formula | C12H15Br2NO2 |
|---|---|
| Molecular Weight | 362.95 g/mol |
| LogP | 3.28942 |
| Topological Polar Surface Area | 40.54 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 362.94696 |
| Heavy Atoms | 17 |
| Complexity | 390.09207 |
Chemical Identifiers
| CAS Number | 54940-98-6 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)O)N(CCBr)CCBr |
Product Overview
3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid (CAS 54940-98-6), with molecular formula C12H15Br2NO2 and molecular weight 362.95 g/mol. IUPAC: 3-[bis(2-bromoethyl)amino]-4-methylbenzoic acid.
Chemical Property Profile of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid
Property Insights of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid
The XLogP value of 3.28942 indicates that 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.54 Ų, 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid has 1 hydrogen bond donor(s) and 2 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-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid?
The CAS number of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid is 54940-98-6.
What is the molecular formula of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid?
The molecular formula of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid is C12H15Br2NO2.
What is the molecular weight of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid?
The molecular weight of 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid is 362.95 g/mol.
Where can I buy 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid?
You can request a quote for 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Bis(2-bromoethyl)amino)-4-methylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.