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Molecule
Isoquinoline, 1,2,3,4-Tetrahydro-6-Methoxy-, Hydrochloride (1:1)
CAS: 57196-62-0 · C10H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57196-62-0
- Molecular Formula
- C10H14ClNO
- Molecular Mass
- 199.68 g/mol
Identifiers
CAS Registry Number
57196-62-0
SMILES
COc1ccc2c(c1)CCNC2.Cl
InChI Key
QIUIKPQXMJJOQT-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO.ClH/c1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-3,6,11H,4-5,7H2,1H3;1H
Names and Synonyms
- Isoquinoline, 1,2,3,4-Tetrahydro-6-Methoxy-, Hydrochloride (1:1) Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-, hydrochloride (1:1) Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-, hydrochloride Synonym
- Longimammatine hydrochloride Synonym
- 6-Methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.68 g/mol | CAS Common Chemistry |
| 199.68099999999998 g/mol | RDKit | |
| 199.681 g/mol | RDKit | |
| 199.678 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C2C(=C1)CCNC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO.ClH/c1-12-10-3-2-9-7-11-5-4-8(9)6-10;/h2-3,6,11H,4-5,7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QIUIKPQXMJJOQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-234 °C | CAS Common Chemistry |
| Name | Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 1.7626999999999997 | RDKit |
| 1.7627 | RDKit | |
| Molar Refractivity | 55.65270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 199.076391748 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 |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 199.68 g/mol. Edit any field — others recompute live.
