3,4-Dihydroxymandelonitrile
TL;DR: 3,4-Dihydroxymandelonitrile (CAS 51688-49-4) is a chemical compound with molecular formula C8H7NO3 and molecular weight 165.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3,4-dihydroxyphenyl)-2-hydroxyacetonitrile
Also Known As: 3,4-Dihydroxymandelonitrile, 2-(3,4-dihydroxyphenyl)-2-hydroxyacetonitrile, Benzeneacetonitrile, alpha,3,4-trihydroxy-, alpha,3,4-Trihydroxybenzeneacetonitrile, (3,4-Dihydroxyphenyl)(hydroxy)acetonitrile
| Molecular Formula | C8H7NO3 |
|---|---|
| Molecular Weight | 165.04 g/mol |
| LogP | -0.4 |
| Topological Polar Surface Area | 84.5 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 165.04259 |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 51688-49-4 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(C#N)O)O)O |
| InChIKey | CRISWXPNFWRXSH-UHFFFAOYSA-N |
Product Overview
3,4-Dihydroxymandelonitrile (CAS 51688-49-4), with molecular formula C8H7NO3 and molecular weight 165.04 g/mol. IUPAC: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetonitrile.
Chemical Property Profile of 3,4-Dihydroxymandelonitrile
Property Insights of 3,4-Dihydroxymandelonitrile
The XLogP value of -0.4 indicates that 3,4-Dihydroxymandelonitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 84.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-Dihydroxymandelonitrile. Following Lipinski's Rule of Five, 3,4-Dihydroxymandelonitrile has 3 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 3,4-Dihydroxymandelonitrile?
The CAS number of 3,4-Dihydroxymandelonitrile is 51688-49-4.
What is the molecular formula of 3,4-Dihydroxymandelonitrile?
The molecular formula of 3,4-Dihydroxymandelonitrile is C8H7NO3.
What is the molecular weight of 3,4-Dihydroxymandelonitrile?
The molecular weight of 3,4-Dihydroxymandelonitrile is 165.04 g/mol.
Where can I buy 3,4-Dihydroxymandelonitrile?
You can request a quote for 3,4-Dihydroxymandelonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dihydroxymandelonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dihydroxymandelonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.