3R-0729
TL;DR: 3R-0729 (CAS 478040-97-0) is a chemical compound with molecular formula C21H22N4O8 and molecular weight 458.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoate
Also Known As: 3R-0729, methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzenecarboxylate, methyl 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoate, methyl 4-{4-[4-(methoxycarbonyl)-2-nitrophenyl]-1,4-diazepan-1-yl}-3-nitrobenzoate, Methyl 4-[4-(4-methoxycarbonyl-2-nitro-phenyl)-1,4-diazepan-1-yl]-3-nitro-benzoate
| Molecular Formula | C21H22N4O8 |
|---|---|
| Molecular Weight | 458.14 g/mol |
| LogP | 2.7929 |
| Topological Polar Surface Area | 145.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 458.14377 |
| Heavy Atoms | 33 |
| Complexity | 1018.1674 |
Chemical Identifiers
| CAS Number | 478040-97-0 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C=C1)N2CCCN(CC2)C3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
3R-0729 (CAS 478040-97-0), with molecular formula C21H22N4O8 and molecular weight 458.14 g/mol. IUPAC: methyl 4-[4-(4-methoxycarbonyl-2-nitrophenyl)-1,4-diazepan-1-yl]-3-nitrobenzoate.
Chemical Property Profile of 3R-0729
Property Insights of 3R-0729
The XLogP value of 2.7929 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3R-0729. The TPSA of 145.36 Ų indicates high polarity, suggesting 3R-0729 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3R-0729 has 0 hydrogen bond donor(s) and 10 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 3R-0729?
The CAS number of 3R-0729 is 478040-97-0.
What is the molecular formula of 3R-0729?
The molecular formula of 3R-0729 is C21H22N4O8.
What is the molecular weight of 3R-0729?
The molecular weight of 3R-0729 is 458.14 g/mol.
Where can I buy 3R-0729?
You can request a quote for 3R-0729 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3R-0729?
Yes, KEHONG BIO provides custom synthesis services for 3R-0729 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.