Cinnamoylcocaine
TL;DR: Cinnamoylcocaine (CAS 521-67-5) is a chemical compound with molecular formula C19H23NO4 and molecular weight 329.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,3S,5S)-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
Also Known As: Cinnamoylcocaine, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]-, methyl ester, (1R,2R,3S,5S)-; 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-[(1-oxo-3-phenyl-2-propenyl)oxy]-, methyl ester, (1R,2R,3S,5S)- (9CI); 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-[(1-oxo-3-phenyl-2-propenyl)oxy]-, methyl ester, [1R-(exo,exo)]-; Ecgonine, methyl ester, cinnamate (6CI,7CI); Ecgonine, methyl ester, cinnamate (ester) (8CI); Cinnamic acid, ester with ecgonine methyl ester (8CI); Cinnamoylcocaine; Cinnamoylecgonine methyl ester; Cinnamylcocaine; Ecgonine cinnamate methyl ester; Methylecgonine cinnamate, methyl (1R,2R,3S,5S)-8-methyl-3-[(3-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylate
| Molecular Formula | C19H23NO4 |
|---|---|
| Molecular Weight | 329.16 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 329.16272 |
| Heavy Atoms | 24 |
| Complexity | 498.0 |
Chemical Identifiers
| CAS Number | 521-67-5 |
|---|---|
| SMILES | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C=CC3=CC=CC=C3)C(=O)OC |
| InChIKey | MQIXMJWNEKUAOZ-UIBIWLFHSA-N |
Product Overview
Cinnamoylcocaine (CAS 521-67-5), with molecular formula C19H23NO4 and molecular weight 329.16 g/mol. IUPAC: methyl (1R,2R,3S,5S)-8-methyl-3-(3-phenylprop-2-enoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate.
Chemical Property Profile of Cinnamoylcocaine
Property Insights of Cinnamoylcocaine
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cinnamoylcocaine. With a topological polar surface area (TPSA) of 55.8 Ų, Cinnamoylcocaine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cinnamoylcocaine has 0 hydrogen bond donor(s) and 5 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 Cinnamoylcocaine?
The CAS number of Cinnamoylcocaine is 521-67-5.
What is the molecular formula of Cinnamoylcocaine?
The molecular formula of Cinnamoylcocaine is C19H23NO4.
What is the molecular weight of Cinnamoylcocaine?
The molecular weight of Cinnamoylcocaine is 329.16 g/mol.
Where can I buy Cinnamoylcocaine?
You can request a quote for Cinnamoylcocaine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cinnamoylcocaine?
Yes, KEHONG BIO provides custom synthesis services for Cinnamoylcocaine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.