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Molecule
(S)-1,2,3,4-Tetrahydro-3-Isoquinolinemethanol
CAS: 18881-17-9 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18881-17-9
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
18881-17-9
SMILES
OC[C@@H]1Cc2ccccc2CN1
InChI Key
ZSKDXMLMMQFHGW-JTQLQIEISA-N
InChI
InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
Names and Synonyms
- (S)-1,2,3,4-Tetrahydro-3-Isoquinolinemethanol Systematic Name
- 3-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (3S)- Synonym
- 3-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (S)- Synonym
- (3S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol Synonym
- (S)-3-Hydroxymethyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol Synonym
- (S)-(1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol Synonym
- (S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol Synonym
- ((3S)-1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol Synonym
- (3S)-1,2,3,4-Tetrahydroisoquinolin-3-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| Canonical SMILES | OCC1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKDXMLMMQFHGW-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | (S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol | 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 | 32.26 Ų | RDKit |
| LogP | 0.6932 | RDKit |
| Molar Refractivity | 47.859500000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 163.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 163.22 g/mol. Edit any field — others recompute live.
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