Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-
TL;DR: Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- (CAS 85145-22-8) is a chemical compound with molecular formula C16H13NO3 and molecular weight 267.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano-(4-methoxyphenyl)methyl] benzoate
Also Known As: NCIOpen2_002076, Mandelonitrile, benzoate (ester), Cyano(4-methoxyphenyl)methyl benzoate, Cyano(4-methoxyphenyl)methyl benzoate #, mandelonitrile, p-methoxy-, benzoate(ester)
| Molecular Formula | C16H13NO3 |
|---|---|
| Molecular Weight | 267.09 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 267.08954 |
| Heavy Atoms | 20 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 85145-22-8 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C(C#N)OC(=O)C2=CC=CC=C2 |
| InChIKey | UZTVZFUYUHGEIA-UHFFFAOYSA-N |
Product Overview
Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- (CAS 85145-22-8), with molecular formula C16H13NO3 and molecular weight 267.09 g/mol. IUPAC: [cyano-(4-methoxyphenyl)methyl] benzoate.
Chemical Property Profile of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-
Property Insights of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-
The XLogP value of 3.2 indicates that Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- has 0 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 Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-?
The CAS number of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- is 85145-22-8.
What is the molecular formula of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-?
The molecular formula of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- is C16H13NO3.
What is the molecular weight of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-?
The molecular weight of Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- is 267.09 g/mol.
Where can I buy Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-?
You can request a quote for Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy-?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetonitrile, alpha-(benzoyloxy)-4-methoxy- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.