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(1S,2S)-1-Amino-2-Indanol
CAS: 163061-74-3 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163061-74-3
Molecular Formula:
C9H11NO
Molecular Weight:
149.19299999999998 g/mol
Names and Synonyms:
(1S,2S)-1-Amino-2-Indanol
1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1S,2S)-
1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1S-trans)-
(1S,2S)-1-Amino-2,3-dihydro-1H-inden-2-ol
(1S,2S)-1-Amino-2-indanol
trans-(1S,2S)-1-Amino-2-indanol
(S,S)-1-Amino-2-hydroxyindane
(1S,2S)-(+)-1-Amino-2-indanol
(+)-trans-1-Amino-2-indanol
(1S,2S)-1-Amino-2,3-dihydro-1-inden-2-ol
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
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1
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Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
100
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40
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
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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.6034000000000002 | RDKit |
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-IUCAKERBSA-N None | Legacy Database |
cas-melting-point | 144-145 °C None | Legacy Database |
cas-name | (1S,2S)-1-Amino-2-indanol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.08120000000002 | RDKit |