ChemDiv2_004048
TL;DR: ChemDiv2_004048 (CAS 353517-71-2) is a chemical compound with molecular formula C22H17N5OS and molecular weight 399.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Also Known As: ChemDiv2_004048, IDI1_002763, AB00105892-01, AN-655/13300053, 3-benzylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
| Molecular Formula | C22H17N5OS |
|---|---|
| Molecular Weight | 399.12 g/mol |
| LogP | 4.729 |
| Topological Polar Surface Area | 72.82 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 399.1154 |
| Heavy Atoms | 29 |
| Complexity | 1124.3582 |
Chemical Identifiers
| CAS Number | 353517-71-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=NC3=C(C4=CC=CC=C4NC(O3)C5=CC=NC=C5)N=N2 |
Product Overview
ChemDiv2_004048 (CAS 353517-71-2), with molecular formula C22H17N5OS and molecular weight 399.12 g/mol. IUPAC: 3-benzylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
Chemical Property Profile of ChemDiv2_004048
Property Insights of ChemDiv2_004048
The XLogP value of 4.729 indicates that ChemDiv2_004048 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.82 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_004048. Following Lipinski's Rule of Five, ChemDiv2_004048 has 1 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 ChemDiv2_004048?
The CAS number of ChemDiv2_004048 is 353517-71-2.
What is the molecular formula of ChemDiv2_004048?
The molecular formula of ChemDiv2_004048 is C22H17N5OS.
What is the molecular weight of ChemDiv2_004048?
The molecular weight of ChemDiv2_004048 is 399.12 g/mol.
Where can I buy ChemDiv2_004048?
You can request a quote for ChemDiv2_004048 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_004048?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_004048 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.