2-(methylamino)-1-phenylethan-1-one hydrochloride

• ChemBase ID: 812638
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: Cl.C(=O)(CNC)c1ccccc1
• Canonical SMILES: CNCC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-10-7-9(11)8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H
• InChIKey: LZTWMDUXAADMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-(methylamino)-1-phenylethanone hydrochloride
• Synonyms: 2-METHYLAMINO-1-PHENYL-ETHANONE HYDROCHLORIDE

Database IDs

• CAS Number: 23826-47-3

CALCULATED PROPERTIES

• Acid pKa: 18.141846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.327774
• LogD (pH = 7.4): 0.3998605
• Log P: 1.0393438
• Molar Refractivity: 44.5951 cm^3
• Polarizability: 17.439646 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%