4-amino-2,2-dimethylbutanoic acid hydrochloride

• ChemBase ID: 799788
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: Cl.C(=O)(C(CCN)(C)C)O
• Canonical SMILES: NCCC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,3-4-7)5(8)9;/h3-4,7H2,1-2H3,(H,8,9);1H
• InChIKey: FBYVPNQCVJSPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,2-dimethylbutanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-2,2-dimethylbutanoic acid hydrochloride
• Synonyms: 4-amino-2,2-dimethylbutanoic acid hydrochloride

Database IDs

• CAS Number: 138146-22-2

CALCULATED PROPERTIES

• Acid pKa: 4.6103525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8284535
• LogD (pH = 7.4): -1.7864048
• Log P: -1.7868952
• Molar Refractivity: 34.5333 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%