间叔丁基苯甲酸
TL;DR: 间叔丁基苯甲酸 (CAS 7498-54-6) is a chemical compound with molecular formula C11H14O2 and molecular weight 178.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
间叔丁基苯甲酸
3-tert-butylbenzoic acid
Also Known As: 3-tert-Butylbenzoic acid, 3-(tert-Butyl)benzoic acid, m-tert-butylbenzoic acid, 3-tert-Butyl-benzoic acid, 3-t-butylbenzoic acid
| Molecular Formula | C11H14O2 |
|---|---|
| Molecular Weight | 178.10 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 178.09938 |
| Heavy Atoms | 13 |
| Complexity | 191.0 |
Chemical Identifiers
| CAS Number | 7498-54-6 |
|---|---|
| SMILES | CC(C)(C)C1=CC=CC(=C1)C(=O)O |
| InChIKey | PWEJHEZAHNQSHP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
间叔丁基苯甲酸 (CAS 7498-54-6), with molecular formula C11H14O2 and molecular weight 178.10 g/mol. IUPAC: 3-tert-butylbenzoic acid.
Chemical Property Profile of 间叔丁基苯甲酸
Property Insights of 间叔丁基苯甲酸
The XLogP value of 3.7 indicates that 间叔丁基苯甲酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 间叔丁基苯甲酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 间叔丁基苯甲酸 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 间叔丁基苯甲酸?
The CAS number of 间叔丁基苯甲酸 is 7498-54-6.
What is the molecular formula of 间叔丁基苯甲酸?
The molecular formula of 间叔丁基苯甲酸 is C11H14O2.
What is the molecular weight of 间叔丁基苯甲酸?
The molecular weight of 间叔丁基苯甲酸 is 178.10 g/mol.
Where can I buy 间叔丁基苯甲酸?
You can request a quote for 间叔丁基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 间叔丁基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 间叔丁基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.