2-(aminomethyl)-2-ethylbutanoic acid hydrochloride

• ChemBase ID: 143830
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CCC(CC)(CN)C(=O)O.Cl
• Canonical SMILES: CCC(C(=O)O)(CN)CC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-7(4-2,5-8)6(9)10;/h3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: YFDQYGOWWNOYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2-ethylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-2-ethylbutanoic acid hydrochloride
• Synonyms: 2-(Aminomethyl)-2-ethylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13186238
• PubChem SID: 162238047
• PubChem CID: 53398884

CALCULATED PROPERTIES

• Acid pKa: 4.352554
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.209412
• LogD (pH = 7.4): -1.1855302
• Log P: -1.1857389
• Molar Refractivity: 38.9803 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H16ClNO2

DETAILS

Sigma Aldrich - CBR00864

Other Notes
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Legal Information
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