[3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(2H3)methylamine hydrochloride

• ChemBase ID: 157443
• Molecular Formular: C17H20Cl2N2S
• Molecular Mass: 355.3251
• Monoisotopic Mass: 354.07242501
• SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)Cl)C.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C.Cl
• InChI: InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
• InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chloro-10H-phenothiazin-10-yl)propyl]bis(^2H₃)methylamine hydrochloride
• IUPAC Traditional name: [3-(2-chlorophenothiazin-10-yl)propyl]bis(^2H₃)methylamine hydrochloride
• Synonyms: 2-Chloro-10-(3-dimethyl-d6-aminopropyl)phenothiazine; Chlorpromazin-d6 hydrochloride; 2-Chloro-N,N-(dimethyl-d6)-10H-phenothiazine-10-propanamine Hydrochloride; 2-Chloro-10-[3-(dimethylamino-d6)propyl]phenothiazine Hydrochloride; Klorproman-d6; Marazine-d6; Norcozine-d6; Torazina-d6; Tranzene-d6; Chlorpromazine-d6 Hydrochloride; 2-氯-10-(3-二甲基-d6-氨基丙基)吩噻嗪; 氯丙嗪-d6 盐酸盐

Database IDs

• CAS Number: 1228182-46-4
• MDL Number: MFCD16652563
• PubChem SID: 162251580
• PubChem CID: 71312495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2476761
• LogD (pH = 7.4): 2.739641
• Log P: 4.5350003
• Molar Refractivity: 93.7563 cm^3
• Polarizability: 35.9708 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 187-189°C
• Mass Shift: M+6

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 25-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330
• GHS Precautionary statements: P260-P284-P301 + P310-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17D6H13ClN2S·HCl

DETAILS

Sigma Aldrich - 32554

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - C424752

Labelled Chlorpromazine (C424750). Used as an antiemetic; antipsychotic.

REFERENCES

• Anden, N.-E., et al.: Eur. J. Pharmacol., 11, 303 (1970)
• Curzon, G., et al.: Trends Pharmacol. Sci., 11, 61 (1970)