D413-0091
TL;DR: D413-0091 (CAS 836646-18-5) is a chemical compound with molecular formula C22H20ClN5O4 and molecular weight 453.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid
Also Known As: D413-0091, 3-{[5-(4-CHLOROPHENYL)-7-(4-METHOXYPHENYL)-4H,7H-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL]CARBAMOYL}PROPANOIC ACID, 4-((5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-4-oxobutanoic acid, 4-[[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid, 4-{[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino}-4-oxobutanoic acid
| Molecular Formula | C22H20ClN5O4 |
|---|---|
| Molecular Weight | 453.12 g/mol |
| LogP | 3.7994 |
| Topological Polar Surface Area | 118.37 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 453.1204 |
| Heavy Atoms | 32 |
| Complexity | 1172.0367 |
Chemical Identifiers
| CAS Number | 836646-18-5 |
|---|---|
| SMILES | COC1=CC=C(C=C1)C2C=C(NC3=NC(=NN23)NC(=O)CCC(=O)O)C4=CC=C(C=C4)Cl |
Product Overview
D413-0091 (CAS 836646-18-5), with molecular formula C22H20ClN5O4 and molecular weight 453.12 g/mol. IUPAC: 4-[[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutanoic acid.
Chemical Property Profile of D413-0091
Property Insights of D413-0091
The XLogP value of 3.7994 indicates that D413-0091 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.37 Ų falls within the moderate polarity range, balancing permeability and solubility for D413-0091. Following Lipinski's Rule of Five, D413-0091 has 3 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 D413-0091?
The CAS number of D413-0091 is 836646-18-5.
What is the molecular formula of D413-0091?
The molecular formula of D413-0091 is C22H20ClN5O4.
What is the molecular weight of D413-0091?
The molecular weight of D413-0091 is 453.12 g/mol.
Where can I buy D413-0091?
You can request a quote for D413-0091 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for D413-0091?
Yes, KEHONG BIO provides custom synthesis services for D413-0091 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.