ChemDiv1_004020
TL;DR: ChemDiv1_004020 (CAS 312698-13-8) is a chemical compound with molecular formula C28H28N2O3S and molecular weight 472.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(3,4-dimethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Also Known As: ChemDiv1_004020, BAS 02170203, BIM-0044406.P001, 3-(3,4-dimethoxyphenyl)-11-[4-(methylsulfanyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, 9-(3,4-dimethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
| Molecular Formula | C28H28N2O3S |
|---|---|
| Molecular Weight | 472.18 g/mol |
| LogP | 6.4052 |
| Topological Polar Surface Area | 59.59 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 472.18207 |
| Heavy Atoms | 34 |
| Complexity | 1252.761 |
Chemical Identifiers
| CAS Number | 312698-13-8 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC=C(C=C5)SC)C(=O)C2)OC |
Product Overview
ChemDiv1_004020 (CAS 312698-13-8), with molecular formula C28H28N2O3S and molecular weight 472.18 g/mol. IUPAC: 9-(3,4-dimethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
Chemical Property Profile of ChemDiv1_004020
Property Insights of ChemDiv1_004020
The XLogP value of 6.4052 indicates that ChemDiv1_004020 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.59 Ų, ChemDiv1_004020 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ChemDiv1_004020 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_004020?
The CAS number of ChemDiv1_004020 is 312698-13-8.
What is the molecular formula of ChemDiv1_004020?
The molecular formula of ChemDiv1_004020 is C28H28N2O3S.
What is the molecular weight of ChemDiv1_004020?
The molecular weight of ChemDiv1_004020 is 472.18 g/mol.
Where can I buy ChemDiv1_004020?
You can request a quote for ChemDiv1_004020 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_004020?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_004020 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.