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

• ChemBase ID: 173273
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: c1(ccc2c(c1)OCO2)C(=O)C(CCC)NC.Cl
• Canonical SMILES: CCCC(C(=O)c1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C13H17NO3.ClH/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H
• InChIKey: WEFFVTZHXLDTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one hydrochloride
• IUPAC Traditional name: pentylone hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-pentanone Hydrochloride; Pentylone; 2-(Methylamino)-3',4'-(methylenedioxy)valerophenone Hydrochloride

Database IDs

• CAS Number: 17763-01-8
• PubChem SID: 164229183
• PubChem CID: 71750183

CALCULATED PROPERTIES

• Acid pKa: 19.001863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3489233
• LogD (pH = 7.4): 1.3837194
• Log P: 2.1984327
• Molar Refractivity: 63.9809 cm^3
• Polarizability: 25.419127 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 211-214°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M286880

An analog of MDMA and Methylone.