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Morpholine, 3-Methyl-, Hydrochloride (1:1), (3S)-
CAS: 1022094-03-6 | C5H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1022094-03-6
- Molecular Formula
- C5H12ClNO
- Molecular Mass
- 137.61 g/mol
Identifiers
CAS Registry Number
1022094-03-6
SMILES
C[C@H]1COCCN1.Cl
InChI Key
MSOCQCWIEBVSLF-JEDNCBNOSA-N
InChI
InChI=1S/C5H11NO.ClH/c1-5-4-7-3-2-6-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1
Names and Synonyms
- Morpholine, 3-Methyl-, Hydrochloride (1:1), (3S)- Synonym
- Morpholine, 3-methyl-, hydrochloride (1:1), (3S)- Synonym
- (3S)-3-Methylmorpholine hydrochloride Synonym
- (S)-3-Methylmorpholine hydrochloride Synonym
- (3S)-Methylmorpholine hydrochloride Synonym
- (S)-3-Methylmorpholine HCL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.61 g/mol | CAS Common Chemistry |
| 137.607 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O1CCNC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO.ClH/c1-5-4-7-3-2-6-5;/h5-6H,2-4H2,1H3;1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MSOCQCWIEBVSLF-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | >200 °C | CAS Common Chemistry |
| Name | Morpholine, 3-methyl-, hydrochloride (1:1), (3S)- | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 0.4164999999999999 | RDKit |
| 0.4165 | RDKit | |
| Molar Refractivity | 35.531699999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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