![but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one structure](/static/products/1221/122113-45-5.webp)
but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
TL;DR: but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one (CAS 122113-45-5) is a chemical compound with molecular formula C16H21N5O5 and molecular weight 363.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-2-enedioic acid;7-methyl-2-(4-methylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
Also Known As: but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one, 6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-methyl-1-piperazinyl)-, (Z)-2-butenedioate (1:1)
| Molecular Formula | C16H21N5O5 |
|---|---|
| Molecular Weight | 363.15 g/mol |
| LogP | -0.5409 |
| Topological Polar Surface Area | 127.17 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 363.15427 |
| Heavy Atoms | 26 |
| Complexity | 711.74066 |
Chemical Identifiers
| CAS Number | 122113-45-5 |
|---|---|
| SMILES | CN1CCN(CC1)C2=NC=C3CC(=O)N(C3=N2)C.C(=CC(=O)O)C(=O)O |
Product Overview
but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one (CAS 122113-45-5), with molecular formula C16H21N5O5 and molecular weight 363.15 g/mol. IUPAC: but-2-enedioic acid;7-methyl-2-(4-methylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
Chemical Property Profile of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
Property Insights of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one
The XLogP value of -0.5409 indicates that but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 127.17 Ų falls within the moderate polarity range, balancing permeability and solubility for but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one. Following Lipinski's Rule of Five, but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one has 2 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 but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one?
The CAS number of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one is 122113-45-5.
What is the molecular formula of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one?
The molecular formula of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one is C16H21N5O5.
What is the molecular weight of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one?
The molecular weight of but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one is 363.15 g/mol.
Where can I buy but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one?
You can request a quote for but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one?
Yes, KEHONG BIO provides custom synthesis services for but-2-enedioic acid; 9-methyl-3-(4-methylpiperazin-1-yl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.