Centalun
TL;DR: Centalun (CAS 2033-94-5) is a chemical compound with molecular formula C11H12O2 and molecular weight 176.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Centalun
2-methyl-1-phenylbut-3-yne-1,2-diol
Also Known As: Centalun, DL-Centalun, 2-methyl-1-phenylbut-3-yne-1,2-diol, starbld0006204, 3-Butyne-1,2-diol, 2-methyl-1-phenyl-
| Molecular Formula | C11H12O2 |
|---|---|
| Molecular Weight | 176.08 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 176.08372 |
| Heavy Atoms | 13 |
| Complexity | 209.0 |
Chemical Identifiers
| CAS Number | 2033-94-5 |
|---|---|
| SMILES | CC(C#C)(C(C1=CC=CC=C1)O)O |
| InChIKey | GQOXDWHRXDPZJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Centalun (CAS 2033-94-5), with molecular formula C11H12O2 and molecular weight 176.08 g/mol. IUPAC: 2-methyl-1-phenylbut-3-yne-1,2-diol.
Chemical Property Profile of Centalun
Property Insights of Centalun
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Centalun. With a topological polar surface area (TPSA) of 40.5 Ų, Centalun exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Centalun has 2 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 Centalun?
The CAS number of Centalun is 2033-94-5.
What is the molecular formula of Centalun?
The molecular formula of Centalun is C11H12O2.
What is the molecular weight of Centalun?
The molecular weight of Centalun is 176.08 g/mol.
Where can I buy Centalun?
You can request a quote for Centalun directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Centalun?
Yes, KEHONG BIO provides custom synthesis services for Centalun and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.