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

• ChemBase ID: 113126
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6,10H2,1H3
• InChIKey: CNYAWQABGNEMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00193078
• PubChem SID: 162097704
• PubChem CID: 412889

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

• Partition Coefficient: 0.673

Product Information

• Purity: 95%
• Salt Data: HCl