ChemDiv2_004180
TL;DR: ChemDiv2_004180 (CAS 442643-47-2) is a chemical compound with molecular formula C17H18N4OS and molecular weight 326.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-prop-2-enylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]
Also Known As: ChemDiv2_004180, IDI1_002895, 3-(allylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6-spiro-1'-cyclopentane, AN-655/40687752, 3-prop-2-enylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane]
| Molecular Formula | C17H18N4OS |
|---|---|
| Molecular Weight | 326.12 g/mol |
| LogP | 3.8913 |
| Topological Polar Surface Area | 59.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 326.12012 |
| Heavy Atoms | 23 |
| Complexity | 743.1233 |
Chemical Identifiers
| CAS Number | 442643-47-2 |
|---|---|
| SMILES | C=CCSC1=NC2=C(C3=CC=CC=C3NC4(O2)CCCC4)N=N1 |
Product Overview
ChemDiv2_004180 (CAS 442643-47-2), with molecular formula C17H18N4OS and molecular weight 326.12 g/mol. IUPAC: 3-prop-2-enylsulfanylspiro[7H-[1,2,4]triazino[5,6-d][3,1]benzoxazepine-6,1'-cyclopentane].
Chemical Property Profile of ChemDiv2_004180
Property Insights of ChemDiv2_004180
The XLogP value of 3.8913 indicates that ChemDiv2_004180 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.93 Ų, ChemDiv2_004180 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv2_004180 has 1 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 ChemDiv2_004180?
The CAS number of ChemDiv2_004180 is 442643-47-2.
What is the molecular formula of ChemDiv2_004180?
The molecular formula of ChemDiv2_004180 is C17H18N4OS.
What is the molecular weight of ChemDiv2_004180?
The molecular weight of ChemDiv2_004180 is 326.12 g/mol.
Where can I buy ChemDiv2_004180?
You can request a quote for ChemDiv2_004180 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_004180?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_004180 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.