1-(2H-1,3-benzodioxol-5-yl)-2-[(2H3)methylamino]butan-1-one hydrochloride

• ChemBase ID: 157603
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: CNC(CC)C(=O)c1ccc2c(c1)OCO2.Cl
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H
• InChIKey: KCJFEZQEDOBEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]butan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₃)methylamino]butan-1-one hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(methyl-d3-amino)-1-butanone hydrochloride; Keto-N-methyl-d3-benzodioxolylpropylamine hydrochloride; Butylone-d3 hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-(methylamino-d3)-1-butanone Hydrochloride; 2-(Methylamino-d3)-3',4'-(methylenedioxy)butyrophenone Hydrochloride

Database IDs

• CAS Number: 1231710-63-6
• MDL Number: MFCD18910751
• PubChem SID: 162251740
• PubChem CID: 71312549

CALCULATED PROPERTIES

• Acid pKa: 19.15002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77145964
• LogD (pH = 7.4): 0.9622527
• Log P: 1.753864
• Molar Refractivity: 59.3799 cm^3
• Polarizability: 23.580482 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 216-220°C (dec.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (HPLC)
• Grade: analytical standard, for drug analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12D3H12NO3 · HCl

DETAILS

Toronto Research Chemicals - M286892

A labelled blocking agent for central nervous system.

REFERENCES

• Meatherall, R., et al.: J. Anal. Toxicol., 27, 313 (2003)
• Tancer, M., et al.: Drug Alcohol Depend., 65, 97 (2003)
• Pichini, S., et al.: J. Pharm. Biomed. Anal., 47, 335 (2003)