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Molecule
(3S)-1,2,3,4-Tetrahydro-6,7-Dimethoxy-3-Isoquinolinecarboxylic Acid
CAS: 103733-66-0 · C12H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103733-66-0
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.26 g/mol
Identifiers
CAS Registry Number
103733-66-0
SMILES
COc1cc2c(cc1OC)C[C@@H](C(=O)O)NC2
InChI Key
BWYXEHBJIMGDEB-VIFPVBQESA-N
InChI
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
Names and Synonyms
- (3S)-1,2,3,4-Tetrahydro-6,7-Dimethoxy-3-Isoquinolinecarboxylic Acid Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)- Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, (S)- Synonym
- (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid Synonym
- (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylicα acid Synonym
- (3S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate Synonym
- (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.26 g/mol | CAS Common Chemistry |
| 237.25499999999997 g/mol | RDKit | |
| 237.255 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCC2=CC(OC)=C(OC)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWYXEHBJIMGDEB-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.79 Ų | RDKit |
| LogP | 0.8027 | RDKit |
| Molar Refractivity | 61.51350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 237.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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.
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MW = 237.26 g/mol. Edit any field — others recompute live.
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