2-(ethylamino)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 270060
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(NCC)C(C)C)O.Cl
• Canonical SMILES: CCNC(C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-8-6(5(2)3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H
• InChIKey: JWLYHFJTSCYZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(ethylamino)-3-methylbutanoic acid hydrochloride
• Synonyms: 2-(ethylamino)-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17167200
• PubChem SID: 164325970
• PubChem CID: 50988233

CALCULATED PROPERTIES

• Acid pKa: 2.4039752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3734725
• LogD (pH = 7.4): -1.3733475
• Log P: -1.3732553
• Molar Refractivity: 39.0161 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

• Hydrophobicity(logP): -1.001

Product Information

• Purity: 95%