3-amino-2-methylpropanoic acid hydrochloride

• ChemBase ID: 160183
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: NCC(C)C(=O)O.Cl
• Canonical SMILES: CC(C(=O)O)CN.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(2-5)4(6)7;/h3H,2,5H2,1H3,(H,6,7);1H
• InChIKey: CGGBOMJVYQTWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: (+)-β-aminoisobutyric acid hydrochloride
• Synonyms: 3-Amino-2-methylpropanoic Acid Hydrate; 3-Amino-2-methylpropanoic Acid Hydrochloride; 2-Methyl-β-alanine Hydrochloride; (±)-3-Aminoisobutyric Acid Hydrochloride; DL-β-Aminoisobutyric Acid Hydrochloride; rac-3-Aminoisobutyric Acid Hydrochloride; 3-amino-2-methylpropanoic acid hydrochloride

Database IDs

• CAS Number: 28267-25-6
• MDL Number: MFCD05863636
• PubChem SID: 162254318
• PubChem CID: 12558719

CALCULATED PROPERTIES

• Acid pKa: 4.174954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6465561
• LogD (pH = 7.4): -2.6306484
• Log P: -2.6306787
• Molar Refractivity: 25.2773 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -2.834

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A611585

Substituted β-alanines. Used for preparation and isolation of D(-)-β-aminoisobutyric acid.

REFERENCES

• Kakimoto, Y., et al.: J. Biol. Chem., 236, 3288 (1961)