3-甲基亚苄基丙二腈
TL;DR: 3-甲基亚苄基丙二腈 (CAS 15728-26-4) is a chemical compound with molecular formula C11H8N2 and molecular weight 168.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基亚苄基丙二腈
2-[(3-methylphenyl)methylidene]propanedinitrile
Also Known As: 2-(3-Methylbenzylidene)malononitrile, (3-methylbenzylidene)propanedinitrile, 2-[(3-methylphenyl)methylidene]propanedinitrile, Toluene, 3-(2,2-dicyanoethenyl), 3-(2,2-Dicyanoethenyl)toluene
| Molecular Formula | C11H8N2 |
|---|---|
| Molecular Weight | 168.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 47.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 168.06874 |
| Heavy Atoms | 13 |
| Complexity | 279.0 |
Chemical Identifiers
| CAS Number | 15728-26-4 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C=C(C#N)C#N |
| InChIKey | VZUIMBZTZJCXIV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-甲基亚苄基丙二腈 (CAS 15728-26-4), with molecular formula C11H8N2 and molecular weight 168.07 g/mol. IUPAC: 2-[(3-methylphenyl)methylidene]propanedinitrile.
Chemical Property Profile of 3-甲基亚苄基丙二腈
Property Insights of 3-甲基亚苄基丙二腈
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-甲基亚苄基丙二腈. With a topological polar surface area (TPSA) of 47.6 Ų, 3-甲基亚苄基丙二腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-甲基亚苄基丙二腈 has 0 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 3-甲基亚苄基丙二腈?
The CAS number of 3-甲基亚苄基丙二腈 is 15728-26-4.
What is the molecular formula of 3-甲基亚苄基丙二腈?
The molecular formula of 3-甲基亚苄基丙二腈 is C11H8N2.
What is the molecular weight of 3-甲基亚苄基丙二腈?
The molecular weight of 3-甲基亚苄基丙二腈 is 168.07 g/mol.
Where can I buy 3-甲基亚苄基丙二腈?
You can request a quote for 3-甲基亚苄基丙二腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基亚苄基丙二腈?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基亚苄基丙二腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.