2-(dimethylamino)-2-methylpropanoic acid

• ChemBase ID: 34495
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(C(=O)O)(N(C)C)(C)C
• Canonical SMILES: CN(C(C(=O)O)(C)C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2,5(8)9)7(3)4/h1-4H3,(H,8,9)
• InChIKey: NTWMEKOIKAVWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(dimethylamino)-2-methylpropanoic acid
• Synonyms: 2-(Dimethylamino)-2-methylpropanoic acid

Database IDs

• CAS Number: 6458-06-6
• MDL Number: MFCD05230762
• PubChem SID: 160997802
• PubChem CID: 151418

CALCULATED PROPERTIES

• Acid pKa: 2.016816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.060631
• LogD (pH = 7.4): -2.0610204
• Log P: -2.0605638
• Molar Refractivity: 35.2799 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false