2-(dimethylamino)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 72256
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(N(C)C)C(C)C)O.Cl
• Canonical SMILES: CC(C(C(=O)O)N(C)C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)6(7(9)10)8(3)4;/h5-6H,1-4H3,(H,9,10);1H
• InChIKey: NZYWZWKVXHNDDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-3-methylbutanoic acid hydrochloride
• Synonyms: N,N-Dimethylvaline hydrochloride

Database IDs

• CAS Number: 2812-32-0
• MDL Number: MFCD17976986
• PubChem SID: 162037341
• PubChem CID: 71299250

CALCULATED PROPERTIES

• Acid pKa: 2.1166964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6060672
• LogD (pH = 7.4): -1.6062429
• Log P: -1.6059741
• Molar Refractivity: 39.5622 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT