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(S)-Indoline-2-Carboxylic Acid
CAS: 79815-20-6 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79815-20-6
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
(S)-Indoline-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, 2,3-dihydro-, (2S)-
1H-Indole-2-carboxylic acid, 2,3-dihydro-, (S)-
(2S)-2,3-Dihydro-1H-indole-2-carboxylic acid
(S)-2-Carboxyindoline
(-)-2,3-Dihydroindole-2-carboxylic acid
(S)-Indoline-2-carboxylic acid
(-)-(S)-2-Indolinecarboxylic acid
L-Indoline-2-carboxylic acid
(2S)-2,3-Dihydroindole-2-carboxylic acid
(2S)-2,3-Dihydroindole-2-carboxylic acid
(S)-2,3-Dihydro-1H-indole-2-carboxylic acid
(S)-(-)-2-Indolinecarboxylic acid
(2S)-2-Indolinecarboxylic acid
(2S)-2,3-Dihydro-1H-indole-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1Cc2ccccc2N1
InChI:
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
Key Properties
Melting Point
160-163 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QNRXNRGSOJZINA-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 160-163 °C (decomp) | CAS Common Chemistry |
| Name | (S)-Indoline-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 | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.1078 | RDKit |
| Molar Refractivity | 45.19250000000002 | RDKit |
