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6,7-Isoquinolinediol, 1,2,3,4-Tetrahydro-1-[(4-Hydroxyphenyl)Methyl]-, Hydrochloride (1:1)
CAS: 11041-94-4 | C16H18ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
11041-94-4
Molecular Formula:
C16H18ClNO3
Molecular Mass:
307.78 g/mol
Names and Synonyms:
6,7-Isoquinolinediol, 1,2,3,4-Tetrahydro-1-[(4-Hydroxyphenyl)Methyl]-, Hydrochloride (1:1)
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (1:1)
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride, (±)-
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride
Higenamine hydrochloride
(±)-Demethylcoclaurine hydrochloride
Identifiers:
SMILES:
Cl.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI:
InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H
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 | 307.78 g/mol | CAS Common Chemistry |
| 307.77700000000004 g/mol | RDKit | |
| 307.097521116 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO3.ClH/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14;/h1-4,8-9,14,17-20H,5-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SWWQQSDRUYSMAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 2.654700000000001 | RDKit |
| Molar Refractivity | 83.27810000000002 | RDKit |
