1-O-benzoyl-1,3-propanediol
TL;DR: 1-O-benzoyl-1,3-propanediol (CAS 6946-99-2) is a chemical compound with molecular formula C10H12O3 and molecular weight 180.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-hydroxypropyl benzoate
Also Known As: 3-hydroxypropyl benzoate, 1,3-Propanediol, monobenzoate, 1-O-Benzoyl-1,3-propanediol, 3-benzoyloxy-1-propanol, 1,3-Propanediol, 1-benzoate
| Molecular Formula | C10H12O3 |
|---|---|
| Molecular Weight | 180.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 180.07864 |
| Heavy Atoms | 13 |
| Complexity | 150.0 |
Chemical Identifiers
| CAS Number | 6946-99-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCO |
| InChIKey | BZISNWGGPWSXTK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-O-benzoyl-1,3-propanediol (CAS 6946-99-2), with molecular formula C10H12O3 and molecular weight 180.08 g/mol. IUPAC: 3-hydroxypropyl benzoate.
Chemical Property Profile of 1-O-benzoyl-1,3-propanediol
Property Insights of 1-O-benzoyl-1,3-propanediol
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-O-benzoyl-1,3-propanediol. With a topological polar surface area (TPSA) of 46.5 Ų, 1-O-benzoyl-1,3-propanediol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-O-benzoyl-1,3-propanediol 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 1-O-benzoyl-1,3-propanediol?
The CAS number of 1-O-benzoyl-1,3-propanediol is 6946-99-2.
What is the molecular formula of 1-O-benzoyl-1,3-propanediol?
The molecular formula of 1-O-benzoyl-1,3-propanediol is C10H12O3.
What is the molecular weight of 1-O-benzoyl-1,3-propanediol?
The molecular weight of 1-O-benzoyl-1,3-propanediol is 180.08 g/mol.
Where can I buy 1-O-benzoyl-1,3-propanediol?
You can request a quote for 1-O-benzoyl-1,3-propanediol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-O-benzoyl-1,3-propanediol?
Yes, KEHONG BIO provides custom synthesis services for 1-O-benzoyl-1,3-propanediol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.