N-Demethylfumaritine
TL;DR: N-Demethylfumaritine (CAS 100016-58-8) is a chemical compound with molecular formula C19H19NO5 and molecular weight 341.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methoxyspiro[3,4-dihydro-2H-isoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
Also Known As: N-Demethylfumaritine, (-)-Norfumaritine, N-Demethyl-O-deactylfumarophycine, 6'-Methoxy-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinoline]-7',8-diol, 6-methoxyspiro[3,4-dihydro-2H-isoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
| Molecular Formula | C19H19NO5 |
|---|---|
| Molecular Weight | 341.13 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 80.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 341.1263 |
| Heavy Atoms | 25 |
| Complexity | 518.0 |
Chemical Identifiers
| CAS Number | 100016-58-8 |
|---|---|
| SMILES | COC1=C(C=C2C(=C1)CCNC23CC4=C(C3O)C5=C(C=C4)OCO5)O |
| InChIKey | MKZOAKGKAFRURN-UHFFFAOYSA-N |
Product Overview
N-Demethylfumaritine (CAS 100016-58-8), with molecular formula C19H19NO5 and molecular weight 341.13 g/mol. IUPAC: 6-methoxyspiro[3,4-dihydro-2H-isoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol.
Chemical Property Profile of N-Demethylfumaritine
Property Insights of N-Demethylfumaritine
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Demethylfumaritine. The TPSA of 80.2 Ų falls within the moderate polarity range, balancing permeability and solubility for N-Demethylfumaritine. Following Lipinski's Rule of Five, N-Demethylfumaritine has 3 hydrogen bond donor(s) and 6 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-Demethylfumaritine?
The CAS number of N-Demethylfumaritine is 100016-58-8.
What is the molecular formula of N-Demethylfumaritine?
The molecular formula of N-Demethylfumaritine is C19H19NO5.
What is the molecular weight of N-Demethylfumaritine?
The molecular weight of N-Demethylfumaritine is 341.13 g/mol.
Where can I buy N-Demethylfumaritine?
You can request a quote for N-Demethylfumaritine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Demethylfumaritine?
Yes, KEHONG BIO provides custom synthesis services for N-Demethylfumaritine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.