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Apomorphine Hydrochloride Hemihydrate
CAS: 41372-20-7 | C17H20ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41372-20-7
Molecular Formula:
C17H20ClNO3
Molecular Mass:
321.80 g/mol
Names and Synonyms:
Apomorphine Hydrochloride Hemihydrate
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:2:1), (6aR)-
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:1), (R)-
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, hydrochloride, hydrate (2:1), (6aR)-
Apomorphine hydrochloride hemihydrate
(R)-(-)-Apomorphine hydrochloride hemihydrate
Identifiers:
SMILES:
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.80 g/mol | CAS Common Chemistry |
| 321.804 g/mol | RDKit | |
| 321.11317117999994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 88.84840000000001 | RDKit |
