AB00668839-01
TL;DR: AB00668839-01 (CAS 536707-01-4) is a chemical compound with molecular formula C22H21N3O4S and molecular weight 423.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
Also Known As: AB00668839-01, F0580-0454, ethyl 2-((3-(3-methoxyphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl)thio)propanoate, ethyl 2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}propanoate, ethyl 2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate
| Molecular Formula | C22H21N3O4S |
|---|---|
| Molecular Weight | 423.13 g/mol |
| LogP | 3.9193 |
| Topological Polar Surface Area | 86.21 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 423.12527 |
| Heavy Atoms | 30 |
| Complexity | 1294.7705 |
Chemical Identifiers
| CAS Number | 536707-01-4 |
|---|---|
| SMILES | CCOC(=O)C(C)SC1=NC2=C(C(=O)N1C3=CC(=CC=C3)OC)NC4=CC=CC=C42 |
Product Overview
AB00668839-01 (CAS 536707-01-4), with molecular formula C22H21N3O4S and molecular weight 423.13 g/mol. IUPAC: ethyl 2-[[3-(3-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]propanoate.
Chemical Property Profile of AB00668839-01
Property Insights of AB00668839-01
The XLogP value of 3.9193 indicates that AB00668839-01 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.21 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00668839-01. Following Lipinski's Rule of Five, AB00668839-01 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 AB00668839-01?
The CAS number of AB00668839-01 is 536707-01-4.
What is the molecular formula of AB00668839-01?
The molecular formula of AB00668839-01 is C22H21N3O4S.
What is the molecular weight of AB00668839-01?
The molecular weight of AB00668839-01 is 423.13 g/mol.
Where can I buy AB00668839-01?
You can request a quote for AB00668839-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00668839-01?
Yes, KEHONG BIO provides custom synthesis services for AB00668839-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.