2-methyl-3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 33418
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(C(=O)O)(CN(C(C)C)C)C.Cl
• Canonical SMILES: OC(=O)C(CN(C(C)C)C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(2)9(4)5-7(3)8(10)11;/h6-7H,5H2,1-4H3,(H,10,11);1H
• InChIKey: BHCOPZIXWDTMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[isopropyl(methyl)amino]-2-methylpropanoic acid hydrochloride
• Synonyms: 3-[Isopropyl(methyl)amino]-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09864518
• PubChem SID: 160996725
• PubChem CID: 44118487

CALCULATED PROPERTIES

• Acid pKa: 4.077421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5219052
• LogD (pH = 7.4): -1.5092447
• Log P: -1.5091939
• Molar Refractivity: 44.514 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false