N-Dimethylallylnorcocaine HCl
TL;DR: N-Dimethylallylnorcocaine HCl (CAS 69700-35-2) is a chemical compound with molecular formula C21H28ClNO4 and molecular weight 393.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,3S,5R)-3-benzoyloxy-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
Also Known As: N-Dimethylallylnorcocaine HCl, N-Dimethylallylnorcocaine hydrochloride, Chloro(2-methylpropan-1-olato)magnesium, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-(3-methyl-2-butenyl)-, methyl ester, hydrochloride, (1R-(1alpha,2alpha,3alpha,5alpha))-, Methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-(3-methylbut-2-en-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate--hydrogen chloride (1/1)
| Molecular Formula | C21H28ClNO4 |
|---|---|
| Molecular Weight | 393.17 g/mol |
| LogP | 3.6259 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 393.1707 |
| Heavy Atoms | 27 |
| Complexity | 548.0 |
Chemical Identifiers
| CAS Number | 69700-35-2 |
|---|---|
| SMILES | CC(=CCN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)C.Cl |
| InChIKey | YFYWJBXYUCKMAZ-BALSRIHOSA-N |
Product Overview
N-Dimethylallylnorcocaine HCl (CAS 69700-35-2), with molecular formula C21H28ClNO4 and molecular weight 393.17 g/mol. IUPAC: methyl (1R,2R,3S,5R)-3-benzoyloxy-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
Chemical Property Profile of N-Dimethylallylnorcocaine HCl
Property Insights of N-Dimethylallylnorcocaine HCl
The XLogP value of 3.6259 indicates that N-Dimethylallylnorcocaine HCl is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, N-Dimethylallylnorcocaine HCl exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-Dimethylallylnorcocaine HCl has 1 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 N-Dimethylallylnorcocaine HCl?
The CAS number of N-Dimethylallylnorcocaine HCl is 69700-35-2.
What is the molecular formula of N-Dimethylallylnorcocaine HCl?
The molecular formula of N-Dimethylallylnorcocaine HCl is C21H28ClNO4.
What is the molecular weight of N-Dimethylallylnorcocaine HCl?
The molecular weight of N-Dimethylallylnorcocaine HCl is 393.17 g/mol.
Where can I buy N-Dimethylallylnorcocaine HCl?
You can request a quote for N-Dimethylallylnorcocaine HCl directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Dimethylallylnorcocaine HCl?
Yes, KEHONG BIO provides custom synthesis services for N-Dimethylallylnorcocaine HCl and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.