2-甲基-3-丁烯腈
TL;DR: 2-甲基-3-丁烯腈 (CAS 16529-56-9) is a chemical compound with molecular formula C5H7N and molecular weight 81.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-甲基-3-丁烯腈
2-methylbut-3-enenitrile
Also Known As: 2-METHYL-3-BUTENENITRILE, 2-methylbut-3-enenitrile, 3-Cyanobut-1-ene, 3-Cyano-1-butene, 3-Butenenitrile, 2-methyl-
| Molecular Formula | C5H7N |
|---|---|
| Molecular Weight | 81.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 81.057846 |
| Heavy Atoms | 6 |
| Complexity | 85.0 |
| Density | 0.813 at 20.6 °C - Less dense than water; will float |
| Solubility | 10 to 50 mg/mL at 72 °F (NTP, 1992) |
| Flash Point | less than 21.7 °C |
| Vapor Pressure | 29.5 mmHg at 22.2 °C ; 59.7 mmHg at 39.5 °C; 180.2 mmHg at 68.5 °C |
Chemical Identifiers
| CAS Number | 16529-56-9 |
|---|---|
| SMILES | CC(C=C)C#N |
| InChIKey | WBAXCOMEMKANRN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-甲基-3-丁烯腈 (CAS 16529-56-9), with molecular formula C5H7N and molecular weight 81.06 g/mol. IUPAC: 2-methylbut-3-enenitrile.
Chemical Property Profile of 2-甲基-3-丁烯腈
Property Insights of 2-甲基-3-丁烯腈
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-甲基-3-丁烯腈. With a topological polar surface area (TPSA) of 23.8 Ų, 2-甲基-3-丁烯腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-甲基-3-丁烯腈 has 0 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 2-甲基-3-丁烯腈?
The CAS number of 2-甲基-3-丁烯腈 is 16529-56-9.
What is the molecular formula of 2-甲基-3-丁烯腈?
The molecular formula of 2-甲基-3-丁烯腈 is C5H7N.
What is the molecular weight of 2-甲基-3-丁烯腈?
The molecular weight of 2-甲基-3-丁烯腈 is 81.06 g/mol.
Where can I buy 2-甲基-3-丁烯腈?
You can request a quote for 2-甲基-3-丁烯腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-甲基-3-丁烯腈?
Yes, KEHONG BIO provides custom synthesis services for 2-甲基-3-丁烯腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.