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Molecule
6-Hydroxy-1,2,3,4-Tetrahydroisoquinoline
CAS: 14446-24-3 · C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14446-24-3
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
14446-24-3
SMILES
Oc1ccc2c(c1)CCNC2
InChI Key
SCMZIFSYPJICCV-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-2,5,10-11H,3-4,6H2
Names and Synonyms
- 6-Hydroxy-1,2,3,4-Tetrahydroisoquinoline Synonym
- 6-Isoquinolinol, 1,2,3,4-tetrahydro- Synonym
- 1,2,3,4-Tetrahydro-6-isoquinolinol Synonym
- 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.193 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C2C(=C1)CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-2,5,10-11H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SCMZIFSYPJICCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.0378999999999998 | RDKit |
| 1.0379 | RDKit | |
| Molar Refractivity | 43.51750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 149.084063972 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.
External Resources
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MW = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
