ChemDiv3_005158
TL;DR: ChemDiv3_005158 (CAS 526190-70-5) is a chemical compound with molecular formula C21H21NO6S and molecular weight 415.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Also Known As: ChemDiv3_005158, BAS 06262532, IDI1_023068, 2-({1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)benzoic acid, AF-399/41437967
| Molecular Formula | C21H21NO6S |
|---|---|
| Molecular Weight | 415.11 g/mol |
| LogP | 2.8643 |
| Topological Polar Surface Area | 93.14 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 415.10895 |
| Heavy Atoms | 29 |
| Complexity | 944.5186 |
Chemical Identifiers
| CAS Number | 526190-70-5 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CCN2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)OC |
Product Overview
ChemDiv3_005158 (CAS 526190-70-5), with molecular formula C21H21NO6S and molecular weight 415.11 g/mol. IUPAC: 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
Chemical Property Profile of ChemDiv3_005158
Property Insights of ChemDiv3_005158
The XLogP value of 2.8643 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv3_005158. The TPSA of 93.14 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv3_005158. Following Lipinski's Rule of Five, ChemDiv3_005158 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 ChemDiv3_005158?
The CAS number of ChemDiv3_005158 is 526190-70-5.
What is the molecular formula of ChemDiv3_005158?
The molecular formula of ChemDiv3_005158 is C21H21NO6S.
What is the molecular weight of ChemDiv3_005158?
The molecular weight of ChemDiv3_005158 is 415.11 g/mol.
Where can I buy ChemDiv3_005158?
You can request a quote for ChemDiv3_005158 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv3_005158?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv3_005158 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.