2-(dimethylamino)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 239225
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(C(=O)O)(N(C)C)(C)C.Cl
• Canonical SMILES: CN(C(C(=O)O)(C)C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,5(8)9)7(3)4;/h1-4H3,(H,8,9);1H
• InChIKey: ZSEOXYGSFYWPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487705
• PubChem SID: 164295135
• PubChem CID: 13370336

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

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%