1,3-Cycloheptanedione,2-methyl
TL;DR: 1,3-Cycloheptanedione,2-methyl (CAS 5601-79-6) is a chemical compound with molecular formula C16H19N3O5 and molecular weight 333.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butan-2-yl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Also Known As: 1,3-Cycloheptanedione,2-methyl, BAS 00915792, BUTAN-2-YL 4-METHYL-6-(3-NITROPHENYL)-2-OXO-3,6-DIHYDRO-1H-PYRIMIDINE-5-CARBOXYLATE, sec-Butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate, butan-2-yl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
| Molecular Formula | C16H19N3O5 |
|---|---|
| Molecular Weight | 333.13 g/mol |
| LogP | 2.5644 |
| Topological Polar Surface Area | 110.57 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 333.13248 |
| Heavy Atoms | 24 |
| Complexity | 713.4194 |
Chemical Identifiers
| CAS Number | 5601-79-6 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=C(NC(=O)NC1C2=CC(=CC=C2)[N+](=O)[O-])C |
Product Overview
1,3-Cycloheptanedione,2-methyl (CAS 5601-79-6), with molecular formula C16H19N3O5 and molecular weight 333.13 g/mol. IUPAC: butan-2-yl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
Chemical Property Profile of 1,3-Cycloheptanedione,2-methyl
Property Insights of 1,3-Cycloheptanedione,2-methyl
The XLogP value of 2.5644 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Cycloheptanedione,2-methyl. The TPSA of 110.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Cycloheptanedione,2-methyl. Following Lipinski's Rule of Five, 1,3-Cycloheptanedione,2-methyl 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 1,3-Cycloheptanedione,2-methyl?
The CAS number of 1,3-Cycloheptanedione,2-methyl is 5601-79-6.
What is the molecular formula of 1,3-Cycloheptanedione,2-methyl?
The molecular formula of 1,3-Cycloheptanedione,2-methyl is C16H19N3O5.
What is the molecular weight of 1,3-Cycloheptanedione,2-methyl?
The molecular weight of 1,3-Cycloheptanedione,2-methyl is 333.13 g/mol.
Where can I buy 1,3-Cycloheptanedione,2-methyl?
You can request a quote for 1,3-Cycloheptanedione,2-methyl directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Cycloheptanedione,2-methyl?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Cycloheptanedione,2-methyl and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.