3,4-dihydroisoquinoline-n-oxide
TL;DR: 3,4-dihydroisoquinoline-n-oxide (CAS 5449-99-0) is a chemical compound with molecular formula C18H14INO7 and molecular weight 482.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 6-[(Z)-2-(2-iodo-6-methoxyphenyl)-1-nitroethenyl]-1,3-benzodioxole-5-carboxylate
Also Known As: 3,4-dihydroisoquinoline-n-oxide, methyl 6-[(Z)-2-(2-iodo-6-methoxyphenyl)-1-nitroethenyl]-1,3-benzodioxole-5-carboxylate, methyl 6-[2-(2-iodo-6-methoxyphenyl)-1-nitroethenyl]-1,3-benzodioxole-5-carboxylate
| Molecular Formula | C18H14INO7 |
|---|---|
| Molecular Weight | 482.98 g/mol |
| LogP | 3.5899 |
| Topological Polar Surface Area | 97.13 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 482.9815 |
| Heavy Atoms | 27 |
| Complexity | 954.9666 |
Chemical Identifiers
| CAS Number | 5449-99-0 |
|---|---|
| SMILES | COC1=C(C(=CC=C1)I)/C=C(/C2=CC3=C(C=C2C(=O)OC)OCO3)\[N+](=O)[O-] |
Product Overview
3,4-dihydroisoquinoline-n-oxide (CAS 5449-99-0), with molecular formula C18H14INO7 and molecular weight 482.98 g/mol. IUPAC: methyl 6-[(Z)-2-(2-iodo-6-methoxyphenyl)-1-nitroethenyl]-1,3-benzodioxole-5-carboxylate.
Chemical Property Profile of 3,4-dihydroisoquinoline-n-oxide
Property Insights of 3,4-dihydroisoquinoline-n-oxide
The XLogP value of 3.5899 indicates that 3,4-dihydroisoquinoline-n-oxide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.13 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,4-dihydroisoquinoline-n-oxide. Following Lipinski's Rule of Five, 3,4-dihydroisoquinoline-n-oxide has 0 hydrogen bond donor(s) and 7 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 3,4-dihydroisoquinoline-n-oxide?
The CAS number of 3,4-dihydroisoquinoline-n-oxide is 5449-99-0.
What is the molecular formula of 3,4-dihydroisoquinoline-n-oxide?
The molecular formula of 3,4-dihydroisoquinoline-n-oxide is C18H14INO7.
What is the molecular weight of 3,4-dihydroisoquinoline-n-oxide?
The molecular weight of 3,4-dihydroisoquinoline-n-oxide is 482.98 g/mol.
Where can I buy 3,4-dihydroisoquinoline-n-oxide?
You can request a quote for 3,4-dihydroisoquinoline-n-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-dihydroisoquinoline-n-oxide?
Yes, KEHONG BIO provides custom synthesis services for 3,4-dihydroisoquinoline-n-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.