2-amino-1-(2H5)phenylethan-1-one hydrochloride

• ChemBase ID: 159792
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1cccc(c1)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C8H9NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5H,6,9H2;1H
• InChIKey: CVXGFPPAIUELDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(^2H₅)phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(^2H₅)phenylethanone hydrochloride
• Synonyms: 2-Amino-1-phenyl-1-ethanone-d5 Hydrochloride; 2-Amino-1-phenylethanone-d5 Hydrochloride; 2-Aminoacetophenone-d5 Hydrochloride; Phenacylamine-d5 Hydrochloride; α-Aminoacetophenone-d5 Hydrochloride

Database IDs

• PubChem SID: 162253927
• PubChem CID: 71313140

CALCULATED PROPERTIES

• Acid pKa: 18.271791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1787037
• LogD (pH = 7.4): 0.35160106
• Log P: 0.6067635
• Molar Refractivity: 39.8205 cm^3
• Polarizability: 15.619377 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

DETAILS

Toronto Research Chemicals - A580087

Intermediate in the preparation of labelled Aminorex (A629202).