Datumetine
TL;DR: Datumetine (CAS 958784-63-9) is a chemical compound with molecular formula C16H21NO3 and molecular weight 275.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid
Also Known As: Datumetine, 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid, 4-Methoxy-3-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)benzoic acid, 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)benzoic Acid, 4-methoxy-3-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}benzoic acid
| Molecular Formula | C16H21NO3 |
|---|---|
| Molecular Weight | 275.15 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 49.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 275.15213 |
| Heavy Atoms | 20 |
| Complexity | 359.0 |
Chemical Identifiers
| CAS Number | 958784-63-9 |
|---|---|
| SMILES | CN1C2CCC1CC(C2)C3=C(C=CC(=C3)C(=O)O)OC |
| InChIKey | CMMJWJKGQZIJPB-UHFFFAOYSA-N |
Product Overview
Datumetine (CAS 958784-63-9), with molecular formula C16H21NO3 and molecular weight 275.15 g/mol. IUPAC: 4-methoxy-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzoic acid.
Chemical Property Profile of Datumetine
Property Insights of Datumetine
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Datumetine. With a topological polar surface area (TPSA) of 49.8 Ų, Datumetine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Datumetine has 1 hydrogen bond donor(s) and 4 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 Datumetine?
The CAS number of Datumetine is 958784-63-9.
What is the molecular formula of Datumetine?
The molecular formula of Datumetine is C16H21NO3.
What is the molecular weight of Datumetine?
The molecular weight of Datumetine is 275.15 g/mol.
Where can I buy Datumetine?
You can request a quote for Datumetine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Datumetine?
Yes, KEHONG BIO provides custom synthesis services for Datumetine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.