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Molecule
Higenamine
CAS: 5843-65-2 · C16H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5843-65-2
- Molecular Formula
- C16H17NO3
- Molecular Mass
- 271.32 g/mol
Identifiers
CAS Registry Number
5843-65-2
SMILES
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI Key
WZRCQWQRFZITDX-UHFFFAOYSA-N
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
Names and Synonyms
- Higenamine Common Name
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]- Synonym
- Coclaurine, O-demethyl-, (±)- Synonym
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, (±)- Synonym
- 1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol Synonym
- (±)-Norcoclaurine Synonym
- Higenamine Synonym
- dl-Demethylcoclaurine Synonym
- (±)-O-Demethylcoclaurine Synonym
- (±)-Demethylcoclaurine Synonym
- (RS)-Norcoclaurine Synonym
- 1-[(4-Hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.32 g/mol | CAS Common Chemistry |
| 271.316 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 |
| 2.38 | chempirical lib | |
| Molar Refractivity | 76.03010000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 271.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 271.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H17NO3.
