(2H3)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

• ChemBase ID: 165804
• Molecular Formular: C16H19ClN2S
• Molecular Mass: 306.85346
• Monoisotopic Mass: 306.0957473
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC(NC)C.Cl
• Canonical SMILES: CNC(CN1c2ccccc2Sc2c1cccc2)C.Cl
• InChI: InChI=1S/C16H18N2S.ClH/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;/h3-10,12,17H,11H2,1-2H3;1H
• InChIKey: DJGGTRGRXVNMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl[1-(phenothiazin-10-yl)propan-2-yl]amine hydrochloride
• Synonyms: N,α-Dimethyl-10H-phenothiazine-10-ethanamine-d3 Hydrochloride; Nor1-Promethazine-d3 Monohydrochloride; rac N-Demethyl Promethazine-d3 Hydrochloride

Database IDs

• CAS Number: 1330173-19-7
• PubChem SID: 162259937
• PubChem CID: 71315402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7170093
• LogD (pH = 7.4): 1.7254113
• Log P: 3.904523
• Molar Refractivity: 83.2102 cm^3
• Polarizability: 32.307697 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Purple Solid
• Melting Point: 232-234°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D231222

Labelled Promethazine (P757000) impurity.

REFERENCES

• Keipert, S., et al.: Pharmazie, 31, 296 (1976)