3-Nitrovalerophenone
TL;DR: 3-Nitrovalerophenone (CAS 81729-27-3) is a chemical compound with molecular formula C11H13NO3 and molecular weight 207.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitro-1-phenylpentan-1-one
Also Known As: 3-Nitrovalerophenone, 3-Nitro-1-phenylpentan-1-one, beta-Nitrovalerophenone, 3-Nitro-1-phenyl-1-pentanone, 1-Pentanone,4-nitro-1-phenyl-
| Molecular Formula | C11H13NO3 |
|---|---|
| Molecular Weight | 207.09 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 62.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 207.08954 |
| Heavy Atoms | 15 |
| Complexity | 228.0 |
Chemical Identifiers
| CAS Number | 81729-27-3 |
|---|---|
| SMILES | CCC(CC(=O)C1=CC=CC=C1)[N+](=O)[O-] |
| InChIKey | YLQMBGMZWJYCSW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitrovalerophenone (CAS 81729-27-3), with molecular formula C11H13NO3 and molecular weight 207.09 g/mol. IUPAC: 3-nitro-1-phenylpentan-1-one.
Chemical Property Profile of 3-Nitrovalerophenone
Property Insights of 3-Nitrovalerophenone
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrovalerophenone. The TPSA of 62.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrovalerophenone. Following Lipinski's Rule of Five, 3-Nitrovalerophenone has 0 hydrogen bond donor(s) and 3 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 3-Nitrovalerophenone?
The CAS number of 3-Nitrovalerophenone is 81729-27-3.
What is the molecular formula of 3-Nitrovalerophenone?
The molecular formula of 3-Nitrovalerophenone is C11H13NO3.
What is the molecular weight of 3-Nitrovalerophenone?
The molecular weight of 3-Nitrovalerophenone is 207.09 g/mol.
Where can I buy 3-Nitrovalerophenone?
You can request a quote for 3-Nitrovalerophenone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrovalerophenone?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrovalerophenone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.