1-(2-amino-4-methoxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 67534
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C)c1c(c(c(cc1)OC)C)N
• Canonical SMILES: COc1ccc(c(c1C)N)C(=O)C
• InChI: InChI=1S/C10H13NO2/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,11H2,1-3H3
• InChIKey: VXBGCEDOGYNWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methoxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-methoxy-3-methylphenyl)ethanone
• Synonyms: 1-(2-Amino-4-methoxy-3-methylphenyl)ethanone

Database IDs

• CAS Number: 912347-94-5
• MDL Number: MFCD11042290
• PubChem SID: 162033269
• PubChem CID: 25067316

CALCULATED PROPERTIES

• Acid pKa: 16.453533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7075839
• LogD (pH = 7.4): 1.7077159
• Log P: 1.7077175
• Molar Refractivity: 52.6656 cm^3
• Polarizability: 19.485903 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%