AB00668828-01
TL;DR: AB00668828-01 (CAS 536706-31-7) is a chemical compound with molecular formula C31H30N4O3S and molecular weight 538.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
Also Known As: AB00668828-01, F0580-0384, 2-{[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3-(3-methoxyphenyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one, 2-((2-(4-benzylpiperidin-1-yl)-2-oxoethyl)thio)-3-(3-methoxyphenyl)-3H-pyrimido[5,4-b]indol-4(5H)-one, 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
| Molecular Formula | C31H30N4O3S |
|---|---|
| Molecular Weight | 538.20 g/mol |
| LogP | 5.449 |
| Topological Polar Surface Area | 80.22 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 538.20386 |
| Heavy Atoms | 39 |
| Complexity | 1687.313 |
Chemical Identifiers
| CAS Number | 536706-31-7 |
|---|---|
| SMILES | COC1=CC=CC(=C1)N2C(=O)C3=C(C4=CC=CC=C4N3)N=C2SCC(=O)N5CCC(CC5)CC6=CC=CC=C6 |
Product Overview
AB00668828-01 (CAS 536706-31-7), with molecular formula C31H30N4O3S and molecular weight 538.20 g/mol. IUPAC: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one.
Chemical Property Profile of AB00668828-01
Property Insights of AB00668828-01
The XLogP value of 5.449 indicates that AB00668828-01 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.22 Ų falls within the moderate polarity range, balancing permeability and solubility for AB00668828-01. Following Lipinski's Rule of Five, AB00668828-01 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of AB00668828-01?
The CAS number of AB00668828-01 is 536706-31-7.
What is the molecular formula of AB00668828-01?
The molecular formula of AB00668828-01 is C31H30N4O3S.
What is the molecular weight of AB00668828-01?
The molecular weight of AB00668828-01 is 538.20 g/mol.
Where can I buy AB00668828-01?
You can request a quote for AB00668828-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00668828-01?
Yes, KEHONG BIO provides custom synthesis services for AB00668828-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.