2-[ethyl(methyl)amino]-2-methylpropanoic acid hydrochloride

• ChemBase ID: 242024
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(C(=O)O)(N(CC)C)(C)C.Cl
• Canonical SMILES: CCN(C(C(=O)O)(C)C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5-8(4)7(2,3)6(9)10;/h5H2,1-4H3,(H,9,10);1H
• InChIKey: OUFOQBDBAGHBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(methyl)amino]-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-[ethyl(methyl)amino]-2-methylpropanoic acid hydrochloride
• Synonyms: 2-[ethyl(methyl)amino]-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22565971
• PubChem SID: 164297934
• PubChem CID: 71756924

CALCULATED PROPERTIES

• Acid pKa: 2.0780108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7041003
• LogD (pH = 7.4): -1.7042357
• Log P: -1.7040143
• Molar Refractivity: 40.0285 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%