1-amino-3,3-dimethylbutan-2-one hydrobromide

• ChemBase ID: 12854
• Molecular Formular: C6H14BrNO
• Molecular Mass: 196.08546
• Monoisotopic Mass: 195.02587607
• SMILES: C(C(=O)C(C)(C)C)N.Br
• Canonical SMILES: NCC(=O)C(C)(C)C.Br
• InChI: InChI=1S/C6H13NO.BrH/c1-6(2,3)5(8)4-7;/h4,7H2,1-3H3;1H
• InChIKey: LIYUMCZYZHRIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,3-dimethylbutan-2-one hydrobromide
• IUPAC Traditional name: 1-amino-3,3-dimethylbutan-2-one hydrobromide
• Synonyms: 1-Amino-3,3-dimethyl-butan-2-one hydrobromide

Database IDs

• MDL Number: MFCD07277376
• PubChem SID: 160976161
• PubChem CID: 12643296

CALCULATED PROPERTIES

• Acid pKa: 16.937048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2612995
• LogD (pH = 7.4): 0.42473763
• Log P: 0.9816864
• Molar Refractivity: 33.2569 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false