1-(2-amino-3,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 67447
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C)c1c(c(c(cc1)OC)OC)N
• Canonical SMILES: COc1c(OC)ccc(c1N)C(=O)C
• InChI: InChI=1S/C10H13NO3/c1-6(12)7-4-5-8(13-2)10(14-3)9(7)11/h4-5H,11H2,1-3H3
• InChIKey: VJXLBTQOYLNGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49701-79-3
• MDL Number: MFCD11040634
• PubChem SID: 162033182
• PubChem CID: 20257133

CALCULATED PROPERTIES

• Acid pKa: 16.296528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0363688
• LogD (pH = 7.4): 1.0366216
• Log P: 1.0366249
• Molar Refractivity: 54.0876 cm^3
• Polarizability: 20.257807 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%