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

• ChemBase ID: 262284
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: N(CC(=O)O)(C(C)C)C.Cl
• Canonical SMILES: CC(N(CC(=O)O)C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(2)7(3)4-6(8)9;/h5H,4H2,1-3H3,(H,8,9);1H
• InChIKey: UGYSAIJVWJCKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(propan-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [isopropyl(methyl)amino]acetic acid hydrochloride
• Synonyms: 2-[methyl(propan-2-yl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12913118
• PubChem SID: 164318194
• PubChem CID: 45792018

CALCULATED PROPERTIES

• Molar Refractivity: 35.2401 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.0626302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2886095
• LogD (pH = 7.4): -2.289001
• Log P: -2.2885337

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.53

Product Information

• Purity: 95%