1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}(2H4)ethan-1-ol

• ChemBase ID: 170583
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: c1ccc2c(c1)Sc1c(N2CCCN(C)C)cc(cc1)C(O)C
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(O)C)C
• InChI: InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3
• InChIKey: ZIJWCRNUEBJMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}(^2H₄)ethan-1-ol
• IUPAC Traditional name: 1-{10-[3-(dimethylamino)propyl]phenothiazin-2-yl}(^2H₄)ethanol
• Synonyms: 10-[3-(Dimethylamino)propyl]-α-methyl-10H-phenothiazine-2-methanol-d4; 2-(1-Hydroxyethyl) Promazine-d4

Database IDs

• PubChem SID: 164226493
• PubChem CID: 71749045

CALCULATED PROPERTIES

• Acid pKa: 14.802529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29285675
• LogD (pH = 7.4): 1.7848216
• Log P: 3.580181
• Molar Refractivity: 100.1862 cm^3
• Polarizability: 38.422646 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 93-95°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H942297

A labelled metabolite of Acepromazine (A130900).

REFERENCES

• Cossum, P., et al.: Drug Dispos., 9, 321 (1988)
• Stowell, L., et al.: J. Anal. Toxicol., 22, 166 (1988)