1-(10-{3-[bis(2H3)methylamino]propyl}-10H-phenothiazin-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 156401
• Molecular Formular: C19H23ClN2OS
• Molecular Mass: 362.91672
• Monoisotopic Mass: 362.12196205
• SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C.Cl
• InChI: InChI=1S/C19H22N2OS.ClH/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;/h4-5,7-10,13H,6,11-12H2,1-3H3;1H
• InChIKey: WODNMIMTVRACLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-{3-[bis(^2H₃)methylamino]propyl}-10H-phenothiazin-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(10-{3-[bis(^2H₃)methylamino]propyl}phenothiazin-2-yl)ethanone hydrochloride
• Synonyms: 1-[10-(3-Dimethyl-d6-amino-propyl)-10H-phenothiazin-2-yl]ethanone hydrochloride; Acepromazine-d6 hydrochloride; 1-[10-(3-二甲基-d6-胺基-丙基)-10H-吩噻嗪-2-基]乙酮 盐酸盐; 乙酰丙嗪-d6 盐酸盐

Database IDs

• CAS Number: 1173022-70-2
• MDL Number: MFCD11975212
• PubChem SID: 162250539
• PubChem CID: 71312307

CALCULATED PROPERTIES

• Acid pKa: 16.055948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6094632
• LogD (pH = 7.4): 2.3599155
• Log P: 3.488603
• Molar Refractivity: 99.3543 cm^3
• Polarizability: 37.856915 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19D6H16N2OS · HCl

DETAILS

Sigma Aldrich - 32836

Legal Information
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