Benzenamine, 3-ethynyl-
TL;DR: Benzenamine, 3-ethynyl- (CAS 54060-30-9) is a chemical compound with molecular formula C8H7N and molecular weight 117.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethynylaniline
Also Known As: 3-Ethynylaniline, 3-Aminophenylacetylene, Benzenamine, 3-ethynyl-, m-ethynylaniline, 3-ethynylbenzenamine
| Molecular Formula | C8H7N |
|---|---|
| Molecular Weight | 117.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 26.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 117.057846 |
| Heavy Atoms | 9 |
| Complexity | 131.0 |
Chemical Identifiers
| CAS Number | 54060-30-9 |
|---|---|
| SMILES | C#CC1=CC(=CC=C1)N |
| InChIKey | NNKQLUVBPJEUOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenamine, 3-ethynyl- (CAS 54060-30-9), with molecular formula C8H7N and molecular weight 117.06 g/mol. IUPAC: 3-ethynylaniline.
Chemical Property Profile of Benzenamine, 3-ethynyl-
Property Insights of Benzenamine, 3-ethynyl-
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenamine, 3-ethynyl-. With a topological polar surface area (TPSA) of 26.0 Ų, Benzenamine, 3-ethynyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenamine, 3-ethynyl- has 1 hydrogen bond donor(s) and 1 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 Benzenamine, 3-ethynyl-?
The CAS number of Benzenamine, 3-ethynyl- is 54060-30-9.
What is the molecular formula of Benzenamine, 3-ethynyl-?
The molecular formula of Benzenamine, 3-ethynyl- is C8H7N.
What is the molecular weight of Benzenamine, 3-ethynyl-?
The molecular weight of Benzenamine, 3-ethynyl- is 117.06 g/mol.
Where can I buy Benzenamine, 3-ethynyl-?
You can request a quote for Benzenamine, 3-ethynyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenamine, 3-ethynyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzenamine, 3-ethynyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.