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

• ChemBase ID: 240115
• Molecular Formular: C10H14BrNO3
• Molecular Mass: 276.12706
• Monoisotopic Mass: 275.01570531
• SMILES: c1(cc(c(cc1)OC)OC)C(=O)CN.Br
• Canonical SMILES: NCC(=O)c1ccc(c(c1)OC)OC.Br
• InChI: InChI=1S/C10H13NO3.BrH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5H,6,11H2,1-2H3;1H
• InChIKey: HYLGBCRSSGXFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378787
• PubChem SID: 164296025
• PubChem CID: 46866770

CALCULATED PROPERTIES

• Acid pKa: 18.317759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5005329
• LogD (pH = 7.4): 0.033143196
• Log P: 0.29142097
• Molar Refractivity: 52.7469 cm^3
• Polarizability: 20.631138 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.433

Product Information

• Purity: 95%