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(2S,3As,7As)-Octahydroindole-2-Carboxylic Acid
CAS: 80875-98-5 | C9H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80875-98-5
Molecular Formula:
C9H15NO2
Molecular Mass:
169.22 g/mol
Names and Synonyms:
(2S,3As,7As)-Octahydroindole-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)-
1H-Indole-2-carboxylic acid, octahydro-, [2S-(2α,3aβ,7aβ)]-
(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
(2S,3AS,7aS)-2-carboxyoctahydroindole
(2S,3aS,7aS)-perhydroindole-2-carboxylic acid
(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChI:
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
Key Properties
Melting Point
267-269 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.22 g/mol | CAS Common Chemistry |
| 169.22400000000002 g/mol | RDKit | |
| 169.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQYBNXGHMBNGCG-FXQIFTODSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (2S,3AS,7aS)-Octahydroindole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.9917 | RDKit |
| Molar Refractivity | 44.92250000000002 | RDKit |
