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Molecule
10H-Phenothiazine, 10-[(1-Methyl-3-Piperidinyl)Methyl]-, Hydrochloride (1:1)
CAS: 2975-36-2 · C19H23ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2975-36-2
- Molecular Formula
- C19H23ClN2S
- Molecular Mass
- 346.93 g/mol
Identifiers
CAS Registry Number
2975-36-2
SMILES
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1.Cl
InChI Key
RLCFKYRNUBRPIK-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2S.ClH/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;/h2-5,8-11,15H,6-7,12-14H2,1H3;1H
Names and Synonyms
- 10H-Phenothiazine, 10-[(1-Methyl-3-Piperidinyl)Methyl]-, Hydrochloride (1:1) Synonym
- 10H-Phenothiazine, 10-[(1-methyl-3-piperidinyl)methyl]-, hydrochloride (1:1) Synonym
- Phenothiazine, 10-[(1-methyl-3-piperidyl)methyl]-, monohydrochloride Synonym
- 10H-Phenothiazine, 10-[(1-methyl-3-piperidinyl)methyl]-, monohydrochloride Synonym
- Mepazine hydrochloride Synonym
- Pecazine monohydrochloride Synonym
- Mepazine chloride Synonym
- Pecazine hydrochloride Synonym
- NSC 64076 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.93 g/mol | CAS Common Chemistry |
| 346.9270000000001 g/mol | RDKit | |
| 346.927 g/mol | RDKit | |
| 348.81 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC4CN(C)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2S.ClH/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;/h2-5,8-11,15H,6-7,12-14H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RLCFKYRNUBRPIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | 10H-Phenothiazine, 10-[(1-methyl-3-piperidinyl)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 5.052900000000005 | RDKit |
| 5.0529 | RDKit | |
| 4.72 | chempirical lib | |
| Molar Refractivity | 101.48200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 346.127047416 g/mol | RDKit |
| Boiling Point | 180-183 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 346.93 g/mol. Edit any field — others recompute live.
