2-amino-1-[4-(2H3)methylphenyl]ethan-1-one hydrochloride

• ChemBase ID: 160134
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1c(ccc(c1)C(=O)CN)C.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-7-2-4-8(5-3-7)9(11)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: IHWOUORJQZGRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(^2H₃)methylphenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(^2H₃)methylphenyl]ethanone hydrochloride
• Synonyms: 2-Amino-4'-methylacetophenone-d3 Hydrochloride; 4-Methylphenacylamine-d3 Hydrochloride; 2-Amino-4'-methyl-acetophenone-d3 Hydrochloride; 2-Amino-1-(4-methylphenyl)ethanone-d3 Hydrochloride

Database IDs

• PubChem SID: 162254269
• PubChem CID: 71313244

CALCULATED PROPERTIES

• Acid pKa: 18.413612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6855867
• LogD (pH = 7.4): 0.8551713
• Log P: 1.1201849
• Molar Refractivity: 44.8617 cm^3
• Polarizability: 17.439953 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer