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Indole-3-Lactic Acid
CAS: 1821-52-9 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1821-52-9
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
Indole-3-Lactic Acid
1H-Indole-3-propanoic acid, α-hydroxy-
Indole-3-lactic acid
Indolelactic acid
α-Hydroxy-1H-indole-3-propanoic acid
3-Indolyllactic acid
β-(3-Indolyl)lactic acid
β-Indolyllactic acid
2-Hydroxy-3-(3-indolyl)propanoic acid
3-(3-Indolyl)-2-hydroxypropionic acid
DL-Indole-3-lactic acid
2-Hydroxy-3-(1H-indol-3-yl)propanoic acid
3-(3-Indolyl)-DL-lactic acid
Identifiers:
SMILES:
O=C(O)C(O)Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
Key Properties
Melting Point
97-100 °C
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 | 205.21 g/mol | CAS Common Chemistry |
| 205.21300000000002 g/mol | RDKit | |
| 205.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-100 °C | CAS Common Chemistry |
| Name | Indole-3-lactic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.32 Ų | RDKit |
| LogP | 1.1559000000000004 | RDKit |
| Molar Refractivity | 55.64530000000002 | RDKit |
