2-ethyl-2-(methylamino)butanoic acid hydrochloride

• ChemBase ID: 248729
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(NC)(CC)CC)O.Cl
• Canonical SMILES: CCC(C(=O)O)(NC)CC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-7(5-2,8-3)6(9)10;/h8H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: ANKDAONUCRYWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-(methylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 2-ethyl-2-(methylamino)butanoic acid hydrochloride
• Synonyms: 2-ethyl-2-(methylamino)butanoic acid hydrochloride

Database IDs

• PubChem SID: 164304639
• PubChem CID: 71758570

CALCULATED PROPERTIES

• Acid pKa: 2.373225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1399616
• LogD (pH = 7.4): -1.1398523
• Log P: -1.139762
• Molar Refractivity: 39.0332 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%