3,4-(亚甲二氧基)苯乙腈
TL;DR: 3,4-(亚甲二氧基)苯乙腈 (CAS 4439-02-5) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-(亚甲二氧基)苯乙腈
2-(1,3-benzodioxol-5-yl)acetonitrile
Also Known As: 1,3-Benzodioxole-5-acetonitrile, 3,4-(Methylenedioxy)phenylacetonitrile, 3,4-Methylenedioxyphenylacetonitrile, Peperacetonitrile, Homopiperonylnitrile
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 42.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 161.04768 |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 4439-02-5 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CC#N |
| InChIKey | ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-(亚甲二氧基)苯乙腈 (CAS 4439-02-5), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)acetonitrile.
Chemical Property Profile of 3,4-(亚甲二氧基)苯乙腈
Property Insights of 3,4-(亚甲二氧基)苯乙腈
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-(亚甲二氧基)苯乙腈. With a topological polar surface area (TPSA) of 42.3 Ų, 3,4-(亚甲二氧基)苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-(亚甲二氧基)苯乙腈 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 3,4-(亚甲二氧基)苯乙腈?
The CAS number of 3,4-(亚甲二氧基)苯乙腈 is 4439-02-5.
What is the molecular formula of 3,4-(亚甲二氧基)苯乙腈?
The molecular formula of 3,4-(亚甲二氧基)苯乙腈 is C9H7NO2.
What is the molecular weight of 3,4-(亚甲二氧基)苯乙腈?
The molecular weight of 3,4-(亚甲二氧基)苯乙腈 is 161.05 g/mol.
Where can I buy 3,4-(亚甲二氧基)苯乙腈?
You can request a quote for 3,4-(亚甲二氧基)苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-(亚甲二氧基)苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 3,4-(亚甲二氧基)苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.