AJ-030/12105397
TL;DR: AJ-030/12105397 (CAS 6449-02-1) is a chemical compound with molecular formula C23H25N3O5S and molecular weight 455.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[[1-butyl-6-hydroxy-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]thiophene-2-carboxylate
Also Known As: AJ-030/12105397, Methyl 3-({[1-butyl-2,4,6-trioxo-3-(2-phenylethyl)tetrahydropyrimidin-5(2H)-ylidene]methyl}amino)thiophene-2-carboxylate, METHYL 3-({[1-BUTYL-2,4,6-TRIOXO-3-(2-PHENYLETHYL)-1,3-DIAZINAN-5-YLIDENE]METHYL}AMINO)THIOPHENE-2-CARBOXYLATE, methyl 3-[(1-butyl-2,4,6-trioxo-3-phenethyl-1,3-diazinan-5-ylidene)methylamino]thiophene-2-carboxylate, methyl 3-[[(E)-(1-butyl-2,4,6-trioxo-3-phenethyl-1,3-diazinan-5-ylidene)methyl]amino]thiophene-2-carboxylate
| Molecular Formula | C23H25N3O5S |
|---|---|
| Molecular Weight | 455.15 g/mol |
| LogP | 3.3571 |
| Topological Polar Surface Area | 102.89 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 455.1515 |
| Heavy Atoms | 32 |
| Complexity | 1224.6643 |
Chemical Identifiers
| CAS Number | 6449-02-1 |
|---|---|
| SMILES | CCCCN1C(=C(C(=O)N(C1=O)CCC2=CC=CC=C2)C=NC3=C(SC=C3)C(=O)OC)O |
Product Overview
AJ-030/12105397 (CAS 6449-02-1), with molecular formula C23H25N3O5S and molecular weight 455.15 g/mol. IUPAC: methyl 3-[[1-butyl-6-hydroxy-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]methylideneamino]thiophene-2-carboxylate.
Chemical Property Profile of AJ-030/12105397
Property Insights of AJ-030/12105397
The XLogP value of 3.3571 indicates that AJ-030/12105397 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.89 Ų falls within the moderate polarity range, balancing permeability and solubility for AJ-030/12105397. Following Lipinski's Rule of Five, AJ-030/12105397 has 1 hydrogen bond donor(s) and 7 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 AJ-030/12105397?
The CAS number of AJ-030/12105397 is 6449-02-1.
What is the molecular formula of AJ-030/12105397?
The molecular formula of AJ-030/12105397 is C23H25N3O5S.
What is the molecular weight of AJ-030/12105397?
The molecular weight of AJ-030/12105397 is 455.15 g/mol.
Where can I buy AJ-030/12105397?
You can request a quote for AJ-030/12105397 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AJ-030/12105397?
Yes, KEHONG BIO provides custom synthesis services for AJ-030/12105397 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.