3-苯甲酰丙酸
TL;DR: 3-苯甲酰丙酸 (CAS 2051-95-8) is a chemical compound with molecular formula C10H10O3 and molecular weight 178.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-苯甲酰丙酸
4-oxo-4-phenylbutanoic acid
Also Known As: 3-Benzoylpropionic acid, 4-Oxo-4-phenylbutanoic acid, 4-Oxo-4-phenylbutyric acid, 3-Benzoylpropanoic acid, Benzoylpropionic acid
| Molecular Formula | C10H10O3 |
|---|---|
| Molecular Weight | 178.06 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 178.06299 |
| Heavy Atoms | 13 |
| Complexity | 192.0 |
| Vapor Pressure | 0.0000973 [mmHg] |
Chemical Identifiers
| CAS Number | 2051-95-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)CCC(=O)O |
| InChIKey | KMQLIDDEQAJAGJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-苯甲酰丙酸 (CAS 2051-95-8), with molecular formula C10H10O3 and molecular weight 178.06 g/mol. IUPAC: 4-oxo-4-phenylbutanoic acid.
Chemical Property Profile of 3-苯甲酰丙酸
Property Insights of 3-苯甲酰丙酸
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-苯甲酰丙酸. With a topological polar surface area (TPSA) of 54.4 Ų, 3-苯甲酰丙酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-苯甲酰丙酸 has 1 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-苯甲酰丙酸?
The CAS number of 3-苯甲酰丙酸 is 2051-95-8.
What is the molecular formula of 3-苯甲酰丙酸?
The molecular formula of 3-苯甲酰丙酸 is C10H10O3.
What is the molecular weight of 3-苯甲酰丙酸?
The molecular weight of 3-苯甲酰丙酸 is 178.06 g/mol.
Where can I buy 3-苯甲酰丙酸?
You can request a quote for 3-苯甲酰丙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-苯甲酰丙酸?
Yes, KEHONG BIO provides custom synthesis services for 3-苯甲酰丙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.