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Molecule
3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Hydrochloride (1:1)
CAS: 41994-51-8 · C10H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41994-51-8
- Molecular Formula
- C10H12ClNO2
- Molecular Mass
- 213.66 g/mol
Identifiers
CAS Registry Number
41994-51-8
SMILES
Cl.O=C(O)C1Cc2ccccc2CN1
InChI Key
FXHCFPUEIDRTMR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H
Names and Synonyms
- 3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Hydrochloride (1:1) Systematic Name
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride (1:1) Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride Synonym
- 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride Synonym
- 3-Carboxy-1,2,3,4-tetrahydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.66 g/mol | CAS Common Chemistry |
| 213.66400000000002 g/mol | RDKit | |
| 213.664 g/mol | RDKit | |
| 213.661 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1NCC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FXHCFPUEIDRTMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Name | 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.2073 | RDKit |
| Molar Refractivity | 55.65750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 213.055656304 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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| 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 = 213.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO2.
