2-(dimethylamino)-3-methylbutanoic acid hydrobromide

• ChemBase ID: 270634
• Molecular Formular: C7H16BrNO2
• Molecular Mass: 226.11144
• Monoisotopic Mass: 225.03644076
• SMILES: C(=O)(C(N(C)C)C(C)C)O.Br
• Canonical SMILES: CC(C(C(=O)O)N(C)C)C.Br
• InChI: InChI=1S/C7H15NO2.BrH/c1-5(2)6(7(9)10)8(3)4;/h5-6H,1-4H3,(H,9,10);1H
• InChIKey: HSPXEUKQRZDPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-methylbutanoic acid hydrobromide
• IUPAC Traditional name: 2-(dimethylamino)-3-methylbutanoic acid hydrobromide
• Synonyms: 2-(dimethylamino)-3-methylbutanoic acid hydrobromide

Database IDs

• MDL Number: MFCD17976986
• PubChem SID: 164326544
• PubChem CID: 50987355

CALCULATED PROPERTIES

• Acid pKa: 2.1166964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6060672
• LogD (pH = 7.4): -1.6062429
• Log P: -1.6059741
• Molar Refractivity: 39.5622 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.774

Product Information

• Purity: 95%