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Molecule
3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Methyl Ester, Hydrochloride (1:1)
CAS: 57060-88-5 · C11H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57060-88-5
- Molecular Formula
- C11H14ClNO2
- Molecular Mass
- 227.69 g/mol
Identifiers
CAS Registry Number
57060-88-5
SMILES
COC(=O)C1Cc2ccccc2CN1.Cl
InChI Key
BUXCBOUGBHWQBE-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H
Names and Synonyms
- 3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Methyl Ester, Hydrochloride (1:1) Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride (1:1) Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride Synonym
- Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride Synonym
- 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester; hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.69 g/mol | CAS Common Chemistry |
| 227.691 g/mol | RDKit | |
| 227.688 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BUXCBOUGBHWQBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-252 °C (decomp) @ Solvent: Methanol, Diethyl ether | CAS Common Chemistry |
| Name | 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.2956999999999999 | RDKit |
| 1.2957 | RDKit | |
| Molar Refractivity | 60.03770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 227.071306368 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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200 ppm
180
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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 = 227.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClNO2.
