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Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate
TL;DR: Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate (CAS 704-10-9) is a chemical compound with molecular formula C18H17NO5 and molecular weight 327.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate
Also Known As: methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate, Benzenebutanoic acid, a-(nitrophenylmethyl)-g-oxo-, methyl ester
| Molecular Formula | C18H17NO5 |
|---|---|
| Molecular Weight | 327.11 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 89.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 327.1107 |
| Heavy Atoms | 24 |
| Complexity | 447.0 |
Chemical Identifiers
| CAS Number | 704-10-9 |
|---|---|
| SMILES | COC(=O)C(CC(=O)C1=CC=CC=C1)C(C2=CC=CC=C2)[N+](=O)[O-] |
| InChIKey | VIZRRZUGGLTFTO-UHFFFAOYSA-N |
Product Overview
Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate (CAS 704-10-9), with molecular formula C18H17NO5 and molecular weight 327.11 g/mol. IUPAC: methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate.
Chemical Property Profile of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate
Property Insights of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate. The TPSA of 89.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate. Following Lipinski's Rule of Five, Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate has 0 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 Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate?
The CAS number of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate is 704-10-9.
What is the molecular formula of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate?
The molecular formula of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate is C18H17NO5.
What is the molecular weight of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate?
The molecular weight of Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate is 327.11 g/mol.
Where can I buy Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate?
You can request a quote for Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-[nitro(phenyl)methyl]-4-oxo-4-phenylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.