2-chloro-10H-phenothiazine

• ChemBase ID: 107960
• Molecular Formular: C12H8ClNS
• Molecular Mass: 233.71662
• Monoisotopic Mass: 233.00659794
• SMILES: Clc1ccc2Sc3ccccc3Nc2c1
• Canonical SMILES: Clc1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H
• InChIKey: KFZGLJSYQXZIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-10H-phenothiazine
• IUPAC Traditional name: 10H-phenothiazine, 2-chloro-
• Synonyms: 2-Chlorothiodiphenylamine; 2-Chlorophenothiazine; 2-Chloro-10H-phenothiazine; NSC 170953; NSC 17469; NSC 67188; 2-Chloro Phenothiazine; 2-CHLOROPHENOTHIAZINE; 2-Chloro-10H-phenothiazine; 2-氯苯并噻嗪; 2-氯吩噻嗪

Database IDs

• CAS Number: 92-39-7
• EC Number: 202-152-5
• MDL Number: MFCD00005016
• Beilstein Number: 176587
• PubChem SID: 24863243; 24892856; 162088813
• PubChem CID: 7088

CALCULATED PROPERTIES

• Acid pKa: 17.456444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.23272
• LogD (pH = 7.4): 4.23272
• Log P: 4.23272
• Molar Refractivity: 65.9751 cm^3
• Polarizability: 25.227495 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 194-196°C; 195-200 °C(lit.); 197-202°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: SN7580000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C12H8ClNS

DETAILS

MP Biomedicals - 05205597

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 373559

Packaging
25, 100 g in glass bottle

Sigma Aldrich - C63006

Packaging
25 g in poly bottle

Toronto Research Chemicals - C374970

Metabolite of Chloropromazine

REFERENCES

• Motohashi, N., et al.: Anticancer Res., 17, 4403 (1997)
• Azuine, M., et al.: Pharmacol. Res., 49, 161 (1997)
• Touil, F., et al.: J. Pharm. Biomed. Anal., 40, 822 (1997)