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

• ChemBase ID: 157608
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)NC.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-(methylamino)butan-1-one hydrochloride
• IUPAC Traditional name: butylone hydrochloride
• Synonyms: β-Keto-N-methylbenzodioxolylpropylamine hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-methylamino-1-butanone hydrochloride; Butylone hydrochloride; 1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-butanone Hydrochloride; 2-(Methylamino)-3',4'-(methylenedioxy)butyrophenone Hydrochloride

Database IDs

• CAS Number: 17762-90-2
• MDL Number: MFCD11112119
• PubChem SID: 162251745
• PubChem CID: 56845542

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: 23.580479 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 223-228°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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): C12H15NO3 · HCl

DETAILS

Toronto Research Chemicals - M286890

A 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)