1-甲基丙基 氰基乙酸酯
TL;DR: 1-甲基丙基 氰基乙酸酯 (CAS 14447-16-6) is a chemical compound with molecular formula C7H11NO2 and molecular weight 141.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-甲基丙基 氰基乙酸酯
butan-2-yl 2-cyanoacetate
Also Known As: 1-Methylpropyl cyanoacetate, butan-2-yl 2-cyanoacetate, sec-butyl cyanoacetate, Butan-2-yl cyanoacetate, Cyanoacetic acid sec-butyl ester
| Molecular Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 141.07898 |
| Heavy Atoms | 10 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 14447-16-6 |
|---|---|
| SMILES | CCC(C)OC(=O)CC#N |
| InChIKey | IIVQCYBAMCISPI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-甲基丙基 氰基乙酸酯 (CAS 14447-16-6), with molecular formula C7H11NO2 and molecular weight 141.08 g/mol. IUPAC: butan-2-yl 2-cyanoacetate.
Chemical Property Profile of 1-甲基丙基 氰基乙酸酯
Property Insights of 1-甲基丙基 氰基乙酸酯
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-甲基丙基 氰基乙酸酯. With a topological polar surface area (TPSA) of 50.1 Ų, 1-甲基丙基 氰基乙酸酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-甲基丙基 氰基乙酸酯 has 0 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 1-甲基丙基 氰基乙酸酯?
The CAS number of 1-甲基丙基 氰基乙酸酯 is 14447-16-6.
What is the molecular formula of 1-甲基丙基 氰基乙酸酯?
The molecular formula of 1-甲基丙基 氰基乙酸酯 is C7H11NO2.
What is the molecular weight of 1-甲基丙基 氰基乙酸酯?
The molecular weight of 1-甲基丙基 氰基乙酸酯 is 141.08 g/mol.
Where can I buy 1-甲基丙基 氰基乙酸酯?
You can request a quote for 1-甲基丙基 氰基乙酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-甲基丙基 氰基乙酸酯?
Yes, KEHONG BIO provides custom synthesis services for 1-甲基丙基 氰基乙酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.