Back to Search
Molecule
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
Identifiers
CAS Registry Number
11041-94-4
SMILES
Cl.Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI Key
SWWQQSDRUYSMAR-UHFFFAOYSA-N
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
Names and Synonyms
- 6,7-Isoquinolinediol, 1,2,3,4-Tetrahydro-1-[(4-Hydroxyphenyl)Methyl]-, Hydrochloride (1:1) Systematic Name
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride (1:1) Synonym
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride, (±)- Synonym
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, hydrochloride Synonym
- Higenamine hydrochloride Synonym
- (±)-Demethylcoclaurine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.78 g/mol | CAS Common Chemistry |
| 307.77700000000004 g/mol | RDKit | |
| 307.777 g/mol | RDKit | |
| 307.774 g/mol | chempirical lib | |
| 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 |
| 2.6547 | RDKit | |
| Molar Refractivity | 83.27810000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 307.097521116 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
Convert
Quick conversion
MW = 307.78 g/mol. Edit any field — others recompute live.
