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(+)-Cis-1-Amino-2-Indanol
CAS: 136030-00-7 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136030-00-7
Molecular Formula:
C9H11NO
Molecular Weight:
149.19299999999998 g/mol
Names and Synonyms:
(+)-Cis-1-Amino-2-Indanol
(1R,2S)-1-Amino-2,3-dihydro-1H-inden-2-ol
(+)-cis-1-Amino-2-indanol
(1R,2S)-cis-1-Amino-2-indanol
(1R,2S)-(+)-1-Amino-2-indanol
(1R,2S)-1-Amino-2-indanol
(1R,2S)-1-Amino-2-hydroxyindan
(1R,2S)-2,3-Dihydro-2-hydroxyinden-1-ylamine
((1R,2S)-2-Hydroxyindan-1-yl)amine
(1R,2S)-(+)-cis-1-Amino-2-indanol
cis-(1R,2S)-1-Amino-2-indanol
(1R,2S)-1-Amino-2,3-dihydro-1H-inden-2-ol
1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1R-cis)-
1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1R,2S)-
Identifiers:
SMILES:
N[C@@H]1c2ccccc2C[C@@H]1O
InChI:
InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.19 g/mol | Legacy Database |
| cas-canonical-smile | OC1CC=2C=CC=CC2C1N None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=LOPKSXMQWBYUOI-DTWKUNHWSA-N None | Legacy Database |
| cas-name | (+)-cis-1-Amino-2-indanol None | Legacy Database |
| LogP | 0.6034000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.08120000000002 | RDKit |
