1-(4-amino-3-methoxyphenyl)ethan-1-one

• ChemBase ID: 42831
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(cc(c(cc1)N)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1N)C(=O)C
• InChI: InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
• InChIKey: LNRPHCWGORQWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-3-methoxyphenyl)ethanone
• Synonyms: 1-(4-Amino-3-methoxyphenyl)ethan-1-one; 4'-Amino-3'-methoxyacetophenone; 1-(4-Amino-3-methoxyphenyl)-1-ethanone

Database IDs

• CAS Number: 22106-40-7
• MDL Number: MFCD08443961
• PubChem SID: 162047594
• PubChem CID: 15871038

CALCULATED PROPERTIES

• Acid pKa: 16.453775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54283017
• LogD (pH = 7.4): 0.5442776
• Log P: 0.5442961
• Molar Refractivity: 47.6244 cm^3
• Polarizability: 17.721594 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%