3-(3-甲基苯基)-3-氧代丙腈
TL;DR: 3-(3-甲基苯基)-3-氧代丙腈 (CAS 53882-81-8) is a chemical compound with molecular formula C10H9NO and molecular weight 159.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-甲基苯基)-3-氧代丙腈
3-(3-methylphenyl)-3-oxopropanenitrile
Also Known As: 3-Methylbenzoylacetonitrile, 3-Oxo-3-(m-tolyl)propanenitrile, m-Toluoylacetonitrile, 3-(3-Methylphenyl)-3-oxopropanenitrile, 3-Toluoylacetonitrile
| Molecular Formula | C10H9NO |
|---|---|
| Molecular Weight | 159.07 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 159.06842 |
| Heavy Atoms | 12 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 53882-81-8 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)CC#N |
| InChIKey | IVLKDYOTZMFMLO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(3-甲基苯基)-3-氧代丙腈 (CAS 53882-81-8), with molecular formula C10H9NO and molecular weight 159.07 g/mol. IUPAC: 3-(3-methylphenyl)-3-oxopropanenitrile.
Chemical Property Profile of 3-(3-甲基苯基)-3-氧代丙腈
Property Insights of 3-(3-甲基苯基)-3-氧代丙腈
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3-甲基苯基)-3-氧代丙腈. With a topological polar surface area (TPSA) of 40.9 Ų, 3-(3-甲基苯基)-3-氧代丙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-甲基苯基)-3-氧代丙腈 has 0 hydrogen bond donor(s) and 2 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-(3-甲基苯基)-3-氧代丙腈?
The CAS number of 3-(3-甲基苯基)-3-氧代丙腈 is 53882-81-8.
What is the molecular formula of 3-(3-甲基苯基)-3-氧代丙腈?
The molecular formula of 3-(3-甲基苯基)-3-氧代丙腈 is C10H9NO.
What is the molecular weight of 3-(3-甲基苯基)-3-氧代丙腈?
The molecular weight of 3-(3-甲基苯基)-3-氧代丙腈 is 159.07 g/mol.
Where can I buy 3-(3-甲基苯基)-3-氧代丙腈?
You can request a quote for 3-(3-甲基苯基)-3-氧代丙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-甲基苯基)-3-氧代丙腈?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-甲基苯基)-3-氧代丙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.