2-amino-1-(4-methoxyphenyl)ethan-1-one hydrobromide

• ChemBase ID: 240118
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: C(=O)(c1ccc(cc1)OC)CN.Br
• Canonical SMILES: NCC(=O)c1ccc(cc1)OC.Br
• InChI: InChI=1S/C9H11NO2.BrH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: GMBIFANXCUDZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methoxyphenyl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-amino-1-(4-methoxyphenyl)ethanone hydrobromide
• Synonyms: 2-amino-1-(4-methoxyphenyl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD21604227
• PubChem SID: 164296028
• PubChem CID: 71756467

CALCULATED PROPERTIES

• Acid pKa: 18.451748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3610408
• LogD (pH = 7.4): 0.18192425
• Log P: 0.44909224
• Molar Refractivity: 46.2837 cm^3
• Polarizability: 18.102934 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.755

Product Information

• Purity: 95%