2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile
TL;DR: 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile (CAS 10017-05-7) is a chemical compound with molecular formula C9H7NO3 and molecular weight 177.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile
Also Known As: 2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile, (2H-1,3-Benzodioxol-5-yl)(hydroxy)acetonitrile, (R)-2-(benzo[d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
| Molecular Formula | C9H7NO3 |
|---|---|
| Molecular Weight | 177.04 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 62.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.04259 |
| Heavy Atoms | 13 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 10017-05-7 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(C#N)O |
| InChIKey | JWZKLCWLXKKOLL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile (CAS 10017-05-7), with molecular formula C9H7NO3 and molecular weight 177.04 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-2-hydroxyacetonitrile.
Chemical Property Profile of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile
Property Insights of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile. The TPSA of 62.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile. Following Lipinski's Rule of Five, 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile 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 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile?
The CAS number of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile is 10017-05-7.
What is the molecular formula of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile?
The molecular formula of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile is C9H7NO3.
What is the molecular weight of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile?
The molecular weight of 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile is 177.04 g/mol.
Where can I buy 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile?
You can request a quote for 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.