Product Overview
Octahydro-1H-indole-2-carboxylic acid (CAS 80828-13-3) is a saturated bicyclic compound featuring both indoline and carboxylic acid functional groups. This versatile building block is particularly valuable in pharmaceutical chemistry for the development of conformationally constrained peptide mimetics and bioactive compounds. The compound’s rigid structure makes it useful for studying structure-activity relationships in medicinal chemistry applications.
Product Information
- IUPAC Name: Octahydro-1H-indole-2-carboxylic acid
- CAS Number: 80828-13-3
- Molecular Formula: C₉H₁₅NO₂
- Molecular Weight: 169.22 g/mol
Specifications
- Appearance: White to off-white crystalline powder
- Purity (HPLC): ≥95% (higher purity grades available)
- Melting Point: 180-185°C (decomposition may occur)
- Optical Rotation: [α]D²⁰ = XX° (c=1, solvent)*
- Solubility:
- Soluble in DMF, DMSO
- Moderately soluble in methanol, ethanol
- Sparingly soluble in water
Physical & Chemical Properties
- Boiling Point: Est. >300°C (decomposition expected)
- LogP: ~1.2 (estimated)
- pKa: Carboxylic acid pKa ~4-5 (estimated)
- Stability: Stable under normal conditions
- Store in cool, dry place
- Protect from strong oxidizers
Applications
- Pharmaceutical Intermediates:
- Key building block for constrained amino acid derivatives
- Scaffold for bioactive molecule development
- Peptide Mimetics:
- Template for β-turn mimetics in peptide drug design
- Useful in developing protease inhibitors
- Chemical Biology:
- Probe for studying enzyme active sites
- Tool compound for receptor binding studies
- Asymmetric Synthesis:
- Chiral auxiliary applications
- Starting material for enantioselective synthesis
Storage & Handling
- Storage Conditions:
- Store at 2-8°C in tightly sealed container
- Under inert atmosphere (nitrogen recommended)
- Protect from moisture and light
- Shelf Life: Minimum 2 years when stored properly
- Safety Considerations:
- Use standard laboratory precautions
- Avoid inhalation and direct contact
- Consult SDS for detailed safety information
Packaging & Supply
- Standard Packaging:
- 50 g, 100g, 1Kg, 5Kg (Aluminum foil bag)
- Bulk Quantities: Custom quantities available
- Customization Options:
- Salts and derivatives available
- Protected forms (e.g., esters, amides) upon request
Documentation
- Available Documents:
- Certificate of Analysis (CoA)
- Safety Data Sheet (SDS)
- NMR and HPLC chromatograms (upon request)
- Regulatory Support:
- DMF available
- GMP production possible
Inquiry & Ordering
For technical specifications, pricing, or custom synthesis inquiries:
- Specify required quantity and purity
- Indicate any special packaging needs
- Request additional analytical data if needed
Note: For research use only. Not for drug, food, or household use. Specific optical rotation values vary by batch – consult Certificate of Analysis.
