2-(diethylamino)-3-methylbutanoic acid hydrobromide

• ChemBase ID: 272097
• Molecular Formular: C9H20BrNO2
• Molecular Mass: 254.1646
• Monoisotopic Mass: 253.06774089
• SMILES: C(=O)(C(N(CC)CC)C(C)C)O.Br
• Canonical SMILES: CCN(C(C(=O)O)C(C)C)CC.Br
• InChI: InChI=1S/C9H19NO2.BrH/c1-5-10(6-2)8(7(3)4)9(11)12;/h7-8H,5-6H2,1-4H3,(H,11,12);1H
• InChIKey: MCOSDKAZCFNWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089499
• PubChem SID: 164328007
• PubChem CID: 50987357

CALCULATED PROPERTIES

• Acid pKa: 2.2021453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8928351
• LogD (pH = 7.4): -0.89274544
• Log P: -0.89269423
• Molar Refractivity: 49.0594 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%