Mono-O-demethylated BDD
TL;DR: Mono-O-demethylated BDD (CAS 97716-74-0) is a chemical compound with molecular formula C19H16O10 and molecular weight 404.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 7-hydroxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
Also Known As: 4-Demethyl-bdd, 7-Demethyl-bdd, 4-Dmbdd, Mono-O-demethylated bdd, Bicyclol Impurity 9
| Molecular Formula | C19H16O10 |
|---|---|
| Molecular Weight | 404.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 404.07434 |
| Heavy Atoms | 29 |
| Complexity | 626.0 |
Chemical Identifiers
| CAS Number | 97716-74-0 |
|---|---|
| SMILES | COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)O)OCO4)OCO2 |
| InChIKey | PGORXRYYHHQBMW-UHFFFAOYSA-N |
Product Overview
Mono-O-demethylated BDD (CAS 97716-74-0), with molecular formula C19H16O10 and molecular weight 404.07 g/mol. IUPAC: methyl 7-hydroxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate.
Chemical Property Profile of Mono-O-demethylated BDD
Property Insights of Mono-O-demethylated BDD
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Mono-O-demethylated BDD. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Mono-O-demethylated BDD. Following Lipinski's Rule of Five, Mono-O-demethylated BDD has 1 hydrogen bond donor(s) and 10 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 Mono-O-demethylated BDD?
The CAS number of Mono-O-demethylated BDD is 97716-74-0.
What is the molecular formula of Mono-O-demethylated BDD?
The molecular formula of Mono-O-demethylated BDD is C19H16O10.
What is the molecular weight of Mono-O-demethylated BDD?
The molecular weight of Mono-O-demethylated BDD is 404.07 g/mol.
Where can I buy Mono-O-demethylated BDD?
You can request a quote for Mono-O-demethylated BDD directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Mono-O-demethylated BDD?
Yes, KEHONG BIO provides custom synthesis services for Mono-O-demethylated BDD and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.