4-amino-3,4-dimethylpentanoic acid hydrochloride

• ChemBase ID: 71833
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: CC(C)(C(CC(=O)O)C)N.Cl
• Canonical SMILES: CC(C(N)(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(4-6(9)10)7(2,3)8;/h5H,4,8H2,1-3H3,(H,9,10);1H
• InChIKey: KRNURCGGQGMYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,4-dimethylpentanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-3,4-dimethylpentanoic acid hydrochloride
• Synonyms: 4-Amino-3,4-dimethylpentanoic acid hydrochloride

Database IDs

• PubChem SID: 162103929
• PubChem CID: 71299931

CALCULATED PROPERTIES

• Acid pKa: 4.7541656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8808599
• LogD (pH = 7.4): -1.8231828
• Log P: -1.8231667
• Molar Refractivity: 38.9864 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT