(2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid
TL;DR: (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid (CAS 80875-99-6) is a chemical compound with molecular formula C16H19NO3 and molecular weight 273.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Also Known As: (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid, J1.754.362H, (2S,3abeta,7abeta)-1-Benzoyloctahydro-1H-indole-2alpha-carboxylic acid, (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid, 1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic Acid
| Molecular Formula | C16H19NO3 |
|---|---|
| Molecular Weight | 273.14 g/mol |
| LogP | 2.5445 |
| Topological Polar Surface Area | 57.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 273.1365 |
| Heavy Atoms | 20 |
| Complexity | 513.7131 |
Chemical Identifiers
| CAS Number | 80875-99-6 |
|---|---|
| SMILES | C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)C3=CC=CC=C3)C(=O)O |
Product Overview
(2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid (CAS 80875-99-6), with molecular formula C16H19NO3 and molecular weight 273.14 g/mol. IUPAC: (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
Chemical Property Profile of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid
Property Insights of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid
The XLogP value of 2.5445 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid. With a topological polar surface area (TPSA) of 57.61 Ų, (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid has 1 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 (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid?
The CAS number of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid is 80875-99-6.
What is the molecular formula of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid?
The molecular formula of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid is C16H19NO3.
What is the molecular weight of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid?
The molecular weight of (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid is 273.14 g/mol.
Where can I buy (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid?
You can request a quote for (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (2S,3aS,7aS)-1-benzoyl-octahydro-1H-indole-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.