2-[(2-methylpropyl)amino]acetic acid hydrochloride

• ChemBase ID: 269641
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(O)CNCC(C)C.Cl
• Canonical SMILES: CC(CNCC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(2)3-7-4-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);1H
• InChIKey: DUNCXYFTPAJESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(2-methylpropyl)amino]acetic acid hydrochloride
• Synonyms: 2-[(2-methylpropyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17167142
• PubChem SID: 164325551
• PubChem CID: 21978119

CALCULATED PROPERTIES

• Acid pKa: 2.3865118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9421967
• LogD (pH = 7.4): -1.9421195
• Log P: -1.9420047
• Molar Refractivity: 34.5222 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.667

Product Information

• Purity: 95%