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Higenamine
CAS: 5843-65-2 | C16H17NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5843-65-2
Molecular Formula:
C16H17NO3
Molecular Mass:
271.32 g/mol
Names and Synonyms:
Higenamine
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-
Coclaurine, O-demethyl-, (±)-
6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, (±)-
1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol
(±)-Norcoclaurine
Higenamine
dl-Demethylcoclaurine
(±)-O-Demethylcoclaurine
(±)-Demethylcoclaurine
(RS)-Norcoclaurine
1-[(4-Hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Identifiers:
SMILES:
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI:
InChI=1S/C16H17NO3/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
Key Properties
Melting Point
208-210 °C
CAS Common Chemistry
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 | 271.32 g/mol | CAS Common Chemistry |
| 271.316 g/mol | RDKit | |
| 271.120843404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Higenamine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO3/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 | CAS Common Chemistry |
| InChI Key | InChIKey=WZRCQWQRFZITDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | Higenamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 2.2329 | RDKit |
| Molar Refractivity | 76.03010000000003 | RDKit |
