3-(dimethylamino)-2-methyl-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 136865
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: CC(CN(C)C)C(=O)c1ccccc1.Cl
• Canonical SMILES: CC(C(=O)c1ccccc1)CN(C)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3;1H
• InChIKey: GYSQNNVBFRLOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methyl-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)-2-methyl-1-phenylpropan-1-one hydrochloride
• Synonyms: 3-Dimethylamino-2-methylpropiophenone hydrochloride; 3-二甲氨基-2-甲基苯丙酮 盐酸盐

Database IDs

• CAS Number: 5400-92-0
• MDL Number: MFCD00034826
• PubChem SID: 162231132
• PubChem CID: 199992

CALCULATED PROPERTIES

• Acid pKa: 16.22346
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71478987
• LogD (pH = 7.4): 1.0267427
• Log P: 2.202391
• Molar Refractivity: 59.1637 cm^3
• Polarizability: 22.977995 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)

Safety Information

• RTECS: UC1926000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5COCH(CH3)CH2N(CH3)2·HCl