Sambunigrin
TL;DR: Sambunigrin (CAS 99-19-4) is a chemical compound with molecular formula C14H17NO6 and molecular weight 295.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Also Known As: Sambunigrin, (S)-prunasin, L-Prunasin, Prulaurasin, (2S)-Sambunigrin
| Molecular Formula | C14H17NO6 |
|---|---|
| Molecular Weight | 295.11 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 295.1056 |
| Heavy Atoms | 21 |
| Complexity | 377.0 |
| Melting Point | 151 - 152 °C |
Chemical Identifiers
| CAS Number | 99-19-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChIKey | ZKSZEJFBGODIJW-YOVYLDAJSA-N |
Product Overview
Sambunigrin (CAS 99-19-4), with molecular formula C14H17NO6 and molecular weight 295.11 g/mol. IUPAC: (2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile.
Chemical Property Profile of Sambunigrin
Property Insights of Sambunigrin
The XLogP value of -0.7 indicates that Sambunigrin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Sambunigrin. Following Lipinski's Rule of Five, Sambunigrin has 4 hydrogen bond donor(s) and 7 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 Sambunigrin?
The CAS number of Sambunigrin is 99-19-4.
What is the molecular formula of Sambunigrin?
The molecular formula of Sambunigrin is C14H17NO6.
What is the molecular weight of Sambunigrin?
The molecular weight of Sambunigrin is 295.11 g/mol.
Where can I buy Sambunigrin?
You can request a quote for Sambunigrin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sambunigrin?
Yes, KEHONG BIO provides custom synthesis services for Sambunigrin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.