3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium
TL;DR: 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium (CAS 6706-68-9) is a chemical compound with molecular formula C18H19ClNO3+ and molecular weight 332.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium
Also Known As: 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium, 3-[(2H-1,3-Benzodioxol-5-yl)methyl]-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium
| Molecular Formula | C18H19ClNO3+ |
|---|---|
| Molecular Weight | 332.11 g/mol |
| LogP | 2.62054 |
| Topological Polar Surface Area | 32.13 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 332.10535 |
| Heavy Atoms | 23 |
| Complexity | 775.3474 |
Chemical Identifiers
| CAS Number | 6706-68-9 |
|---|---|
| SMILES | CC1=CC2=C(C[NH+](CO2)CC3=CC4=C(C=C3)OCO4)C(=C1Cl)C |
Product Overview
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium (CAS 6706-68-9), with molecular formula C18H19ClNO3+ and molecular weight 332.11 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium.
Chemical Property Profile of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium
Property Insights of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium
The XLogP value of 2.62054 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium. With a topological polar surface area (TPSA) of 32.13 Ų, 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium 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 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The CAS number of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium is 6706-68-9.
What is the molecular formula of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The molecular formula of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium is C18H19ClNO3+.
What is the molecular weight of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
The molecular weight of 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium is 332.11 g/mol.
Where can I buy 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
You can request a quote for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-5,7-dimethyl-3,4-dihydro-2H-1,3-benzoxazin-3-ium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.