ChemDiv1_028720
TL;DR: ChemDiv1_028720 (CAS 172985-16-9) is a chemical compound with molecular formula C20H19BrN2O3 and molecular weight 414.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone
Also Known As: ChemDiv1_028720, Methanone, (1-amino-8,9-dihydro-5,8,8-trimethyl-6H-furo(2,3-b)pyrano(4,3-d)pyridin-2-yl)(4-bromophenyl)-, (1-amino-5,8,8-trimethyl-8,9-dihydro-6H-furo[2,3-b]pyrano[4,3-d]pyridin-2-yl)(4-bromophenyl)methanone, 1-amino-5,8,8-trimethyl(8,9-dihydro-6H-furano[2,3-b]pyrano[4,3-d]pyridin-2-yl) 4-bromophenyl ketone, RefChem:352550
| Molecular Formula | C20H19BrN2O3 |
|---|---|
| Molecular Weight | 414.06 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 78.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 414.05792 |
| Heavy Atoms | 26 |
| Complexity | 549.0 |
Chemical Identifiers
| CAS Number | 172985-16-9 |
|---|---|
| SMILES | CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Br)N)(C)C |
| InChIKey | IXYBBSZDBKTHRH-UHFFFAOYSA-N |
Product Overview
ChemDiv1_028720 (CAS 172985-16-9), with molecular formula C20H19BrN2O3 and molecular weight 414.06 g/mol. IUPAC: (3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-bromophenyl)methanone.
Chemical Property Profile of ChemDiv1_028720
Property Insights of ChemDiv1_028720
The XLogP value of 4.5 indicates that ChemDiv1_028720 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.4 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_028720. Following Lipinski's Rule of Five, ChemDiv1_028720 has 1 hydrogen bond donor(s) and 5 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 ChemDiv1_028720?
The CAS number of ChemDiv1_028720 is 172985-16-9.
What is the molecular formula of ChemDiv1_028720?
The molecular formula of ChemDiv1_028720 is C20H19BrN2O3.
What is the molecular weight of ChemDiv1_028720?
The molecular weight of ChemDiv1_028720 is 414.06 g/mol.
Where can I buy ChemDiv1_028720?
You can request a quote for ChemDiv1_028720 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_028720?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_028720 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.