4'-Bromohexahydrophthalanilic acid
TL;DR: 4'-Bromohexahydrophthalanilic acid (CAS 101937-42-2) is a chemical compound with molecular formula C14H16BrNO3 and molecular weight 325.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Also Known As: 2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid, 4'-BROMOHEXAHYDROPHTHALANILIC ACID, BAS 00329179, 2-[(4-bromophenyl)carbamoyl]cyclohexanecarboxylic acid, 2-((4-Bromophenyl)carbamoyl)cyclohexane-1-carboxylic acid
| Molecular Formula | C14H16BrNO3 |
|---|---|
| Molecular Weight | 325.03 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 66.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 325.03137 |
| Heavy Atoms | 19 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 101937-42-2 |
|---|---|
| SMILES | C1CCC(C(C1)C(=O)NC2=CC=C(C=C2)Br)C(=O)O |
| InChIKey | DHUJMLNQJBLMFX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4'-Bromohexahydrophthalanilic acid (CAS 101937-42-2), with molecular formula C14H16BrNO3 and molecular weight 325.03 g/mol. IUPAC: 2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
Chemical Property Profile of 4'-Bromohexahydrophthalanilic acid
Property Insights of 4'-Bromohexahydrophthalanilic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4'-Bromohexahydrophthalanilic acid. The TPSA of 66.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4'-Bromohexahydrophthalanilic acid. Following Lipinski's Rule of Five, 4'-Bromohexahydrophthalanilic acid has 2 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 4'-Bromohexahydrophthalanilic acid?
The CAS number of 4'-Bromohexahydrophthalanilic acid is 101937-42-2.
What is the molecular formula of 4'-Bromohexahydrophthalanilic acid?
The molecular formula of 4'-Bromohexahydrophthalanilic acid is C14H16BrNO3.
What is the molecular weight of 4'-Bromohexahydrophthalanilic acid?
The molecular weight of 4'-Bromohexahydrophthalanilic acid is 325.03 g/mol.
Where can I buy 4'-Bromohexahydrophthalanilic acid?
You can request a quote for 4'-Bromohexahydrophthalanilic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4'-Bromohexahydrophthalanilic acid?
Yes, KEHONG BIO provides custom synthesis services for 4'-Bromohexahydrophthalanilic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.