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Molecule
Apomorphine Hydrochloride Hemihydrate
CAS: 41372-20-7 · C17H20ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41372-20-7
- Molecular Formula
- C17H20ClNO3
- Molecular Mass
- 321.80 g/mol
Identifiers
CAS Registry Number
41372-20-7
SMILES
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.O
InChI Key
DQQCJDBYNZMPOA-FFXKMJQXSA-N
InChI
InChI=1S/C17H17NO2.ClH.H2O/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;/h2-6,13,19-20H,7-9H2,1H3;1H;1H2/t13-;;/m1../s1
Names and Synonyms
- Apomorphine Hydrochloride Hemihydrate Common Name
- 4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:2:1), (6aR)- Synonym
- 4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:1), (R)- Synonym
- 4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:1), (6aR)- Synonym
- Apomorphine hydrochloride hemihydrate Synonym
- (R)-(-)-Apomorphine hydrochloride hemihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.80 g/mol | CAS Common Chemistry |
| 321.804 g/mol | RDKit | |
| 321.801 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.OC1=CC=C2C(=C1O)C=3C=CC=C4C3C(N(C)CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO2.ClH.H2O/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;/h2-6,13,19-20H,7-9H2,1H3;1H;1H2/t13-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQQCJDBYNZMPOA-FFXKMJQXSA-N | CAS Common Chemistry |
| Name | Apomorphine hydrochloride hemihydrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.2 Ų | RDKit |
| LogP | 2.447000000000003 | RDKit |
| 2.447 | RDKit | |
| Molar Refractivity | 88.84840000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 321.11317117999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 321.80 g/mol. Edit any field — others recompute live.
