A3980/0169533
TL;DR: A3980/0169533 (CAS 879436-53-0) is a chemical compound with molecular formula C20H16N4O6 and molecular weight 408.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoic acid
Also Known As: A3980/0169533, 3-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoic acid, 3-(1-methyl-4-(3-nitrophenyl)-2,5-dioxo-3,4-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H,5H,7H)-yl)benzoic acid, 3-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoic acid, 3-[1-METHYL-4-(3-NITROPHENYL)-2,5-DIOXO-1H,2H,3H,4H,5H,6H,7H-PYRROLO[3,4-D]PYRIMIDIN-6-YL]BENZOIC ACID
| Molecular Formula | C20H16N4O6 |
|---|---|
| Molecular Weight | 408.11 g/mol |
| LogP | 2.29 |
| Topological Polar Surface Area | 133.09 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 408.107 |
| Heavy Atoms | 30 |
| Complexity | 1141.6216 |
Chemical Identifiers
| CAS Number | 879436-53-0 |
|---|---|
| SMILES | CN1C2=C(C(NC1=O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)N(C2)C4=CC=CC(=C4)C(=O)O |
Product Overview
A3980/0169533 (CAS 879436-53-0), with molecular formula C20H16N4O6 and molecular weight 408.11 g/mol. IUPAC: 3-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoic acid.
Chemical Property Profile of A3980/0169533
Property Insights of A3980/0169533
The XLogP value of 2.29 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A3980/0169533. The TPSA of 133.09 Ų falls within the moderate polarity range, balancing permeability and solubility for A3980/0169533. Following Lipinski's Rule of Five, A3980/0169533 has 2 hydrogen bond donor(s) and 5 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 A3980/0169533?
The CAS number of A3980/0169533 is 879436-53-0.
What is the molecular formula of A3980/0169533?
The molecular formula of A3980/0169533 is C20H16N4O6.
What is the molecular weight of A3980/0169533?
The molecular weight of A3980/0169533 is 408.11 g/mol.
Where can I buy A3980/0169533?
You can request a quote for A3980/0169533 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3980/0169533?
Yes, KEHONG BIO provides custom synthesis services for A3980/0169533 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.