Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate
TL;DR: Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate (CAS 64048-72-2) is a chemical compound with molecular formula C21H30ClNO2 and molecular weight 363.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-tert-butylphenyl)prop-2-enoate chloride
Also Known As: C21H29NO2.ClH.1/2H2O, 3-Tropanyl 4'-tert-butylatropate hydrochloride hemihydrate, C21-H29-N-O2.Cl-H.1/2H2-O, 4'-tert-Butylatropic acid, 3-tropanyl ester, hydrochloride, hemihydrate, ATROPIC ACID, 4'-tert-BUTYL-, 3-TROPANYL ESTER, HYDROCHLORIDE, HEMIHYDRATE
| Molecular Formula | C21H30ClNO2 |
|---|---|
| Molecular Weight | 363.20 g/mol |
| LogP | -0.25 |
| Topological Polar Surface Area | 30.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 363.1965 |
| Heavy Atoms | 25 |
| Complexity | 471.0 |
Chemical Identifiers
| CAS Number | 64048-72-2 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C(=C)C(=O)OC2CC3CCC(C2)[NH+]3C.[Cl-] |
| InChIKey | NNADEMKNXDZEKW-UHFFFAOYSA-N |
Product Overview
Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate (CAS 64048-72-2), with molecular formula C21H30ClNO2 and molecular weight 363.20 g/mol. IUPAC: (8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-tert-butylphenyl)prop-2-enoate chloride.
Chemical Property Profile of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate
Property Insights of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate
The XLogP value of -0.25 indicates that Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 30.7 Ų, Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate has 1 hydrogen bond donor(s) and 3 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 Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate?
The CAS number of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate is 64048-72-2.
What is the molecular formula of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate?
The molecular formula of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate is C21H30ClNO2.
What is the molecular weight of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate?
The molecular weight of Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate is 363.20 g/mol.
Where can I buy Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate?
You can request a quote for Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate?
Yes, KEHONG BIO provides custom synthesis services for Atropic acid, 4'-tert-butyl-, 3-tropanyl ester, hydrochloride, hemihydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.