ChemDiv1_003934
TL;DR: ChemDiv1_003934 (CAS 312698-31-0) is a chemical compound with molecular formula C27H23N3O6 and molecular weight 485.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(4-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Also Known As: ChemDiv1_003934, BIM-0044181.P001, A2268/0095585, 3-(4-methoxyphenyl)-11-(6-nitro-1,3-benzodioxol-5-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, 9-(4-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
| Molecular Formula | C27H23N3O6 |
|---|---|
| Molecular Weight | 485.16 g/mol |
| LogP | 5.3116 |
| Topological Polar Surface Area | 111.96 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 485.1587 |
| Heavy Atoms | 36 |
| Complexity | 1415.5065 |
Chemical Identifiers
| CAS Number | 312698-31-0 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C2CC3=C(C(NC4=CC=CC=C4N3)C5=CC6=C(C=C5[N+](=O)[O-])OCO6)C(=O)C2 |
Product Overview
ChemDiv1_003934 (CAS 312698-31-0), with molecular formula C27H23N3O6 and molecular weight 485.16 g/mol. IUPAC: 9-(4-methoxyphenyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
Chemical Property Profile of ChemDiv1_003934
Property Insights of ChemDiv1_003934
The XLogP value of 5.3116 indicates that ChemDiv1_003934 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.96 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_003934. Following Lipinski's Rule of Five, ChemDiv1_003934 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ChemDiv1_003934?
The CAS number of ChemDiv1_003934 is 312698-31-0.
What is the molecular formula of ChemDiv1_003934?
The molecular formula of ChemDiv1_003934 is C27H23N3O6.
What is the molecular weight of ChemDiv1_003934?
The molecular weight of ChemDiv1_003934 is 485.16 g/mol.
Where can I buy ChemDiv1_003934?
You can request a quote for ChemDiv1_003934 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_003934?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_003934 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.