1-Butyne, 3-chloro-3-methyl-
TL;DR: 1-Butyne, 3-chloro-3-methyl- (CAS 1111-97-3) is a chemical compound with molecular formula C5H7Cl and molecular weight 102.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-3-methylbut-1-yne
Also Known As: 3-Chloro-3-methyl-1-butyne, 3-Chloro-3-methylbut-1-yne, 1-Butyne, 3-chloro-3-methyl-, CLODAZON, 3-methyl-3-chlorobutyne
| Molecular Formula | C5H7Cl |
|---|---|
| Molecular Weight | 102.02 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 0 |
| Exact Mass | 102.02363 |
| Heavy Atoms | 6 |
| Complexity | 83.0 |
Chemical Identifiers
| CAS Number | 1111-97-3 |
|---|---|
| SMILES | CC(C)(C#C)Cl |
| InChIKey | QSILYWCNPOLKPN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Butyne, 3-chloro-3-methyl- (CAS 1111-97-3), with molecular formula C5H7Cl and molecular weight 102.02 g/mol. IUPAC: 3-chloro-3-methylbut-1-yne.
Chemical Property Profile of 1-Butyne, 3-chloro-3-methyl-
Property Insights of 1-Butyne, 3-chloro-3-methyl-
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Butyne, 3-chloro-3-methyl-. With a topological polar surface area (TPSA) of 0.0 Ų, 1-Butyne, 3-chloro-3-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butyne, 3-chloro-3-methyl- has 0 hydrogen bond donor(s) and 0 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 1-Butyne, 3-chloro-3-methyl-?
The CAS number of 1-Butyne, 3-chloro-3-methyl- is 1111-97-3.
What is the molecular formula of 1-Butyne, 3-chloro-3-methyl-?
The molecular formula of 1-Butyne, 3-chloro-3-methyl- is C5H7Cl.
What is the molecular weight of 1-Butyne, 3-chloro-3-methyl-?
The molecular weight of 1-Butyne, 3-chloro-3-methyl- is 102.02 g/mol.
Where can I buy 1-Butyne, 3-chloro-3-methyl-?
You can request a quote for 1-Butyne, 3-chloro-3-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butyne, 3-chloro-3-methyl-?
Yes, KEHONG BIO provides custom synthesis services for 1-Butyne, 3-chloro-3-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.