alpha-Amino-1,3-benzodioxole-5-acetonitrile
TL;DR: alpha-Amino-1,3-benzodioxole-5-acetonitrile (CAS 69810-87-3) is a chemical compound with molecular formula C9H8N2O2 and molecular weight 176.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-2-(1,3-benzodioxol-5-yl)acetonitrile
Also Known As: Amino-1,3-benzodioxol-5-ylacetonitrile, 2,4,6-triethoxybenzaldehyde, 2-amino-2-(1,3-benzodioxol-5-yl)acetonitrile, alpha-Amino-1,3-benzodioxole-5-acetonitrile, Amino(2H-1,3-benzodioxol-5-yl)acetonitrile
| Molecular Formula | C9H8N2O2 |
|---|---|
| Molecular Weight | 176.06 g/mol |
| LogP | 0.93868 |
| Topological Polar Surface Area | 68.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 176.05858 |
| Heavy Atoms | 13 |
| Complexity | 370.3677 |
Chemical Identifiers
| CAS Number | 69810-87-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(C#N)N |
Product Overview
alpha-Amino-1,3-benzodioxole-5-acetonitrile (CAS 69810-87-3), with molecular formula C9H8N2O2 and molecular weight 176.06 g/mol. IUPAC: 2-amino-2-(1,3-benzodioxol-5-yl)acetonitrile.
Chemical Property Profile of alpha-Amino-1,3-benzodioxole-5-acetonitrile
Property Insights of alpha-Amino-1,3-benzodioxole-5-acetonitrile
The XLogP value of 0.93868 suggests moderate lipophilicity, balancing water solubility and membrane permeability for alpha-Amino-1,3-benzodioxole-5-acetonitrile. The TPSA of 68.27 Ų falls within the moderate polarity range, balancing permeability and solubility for alpha-Amino-1,3-benzodioxole-5-acetonitrile. Following Lipinski's Rule of Five, alpha-Amino-1,3-benzodioxole-5-acetonitrile has 1 hydrogen bond donor(s) and 4 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 alpha-Amino-1,3-benzodioxole-5-acetonitrile?
The CAS number of alpha-Amino-1,3-benzodioxole-5-acetonitrile is 69810-87-3.
What is the molecular formula of alpha-Amino-1,3-benzodioxole-5-acetonitrile?
The molecular formula of alpha-Amino-1,3-benzodioxole-5-acetonitrile is C9H8N2O2.
What is the molecular weight of alpha-Amino-1,3-benzodioxole-5-acetonitrile?
The molecular weight of alpha-Amino-1,3-benzodioxole-5-acetonitrile is 176.06 g/mol.
Where can I buy alpha-Amino-1,3-benzodioxole-5-acetonitrile?
You can request a quote for alpha-Amino-1,3-benzodioxole-5-acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for alpha-Amino-1,3-benzodioxole-5-acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for alpha-Amino-1,3-benzodioxole-5-acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.