2-(ethylamino)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 268626
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(NCC)(C)C)O.Cl
• Canonical SMILES: CCNC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4-7-6(2,3)5(8)9;/h7H,4H2,1-3H3,(H,8,9);1H
• InChIKey: CNZOROGDBVJFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622164
• PubChem SID: 164324536
• PubChem CID: 47003374

CALCULATED PROPERTIES

• Acid pKa: 2.3064916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8281151
• LogD (pH = 7.4): -1.8281311
• Log P: -1.827964
• Molar Refractivity: 34.7338 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%