2-methyl-3-(methylamino)propanoic acid hydrochloride

• ChemBase ID: 55722
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(C(CNC)C)O.Cl
• Canonical SMILES: CC(C(=O)O)CNC.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-4(3-6-2)5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
• InChIKey: IPIBIKOBRJHXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 2-methyl-3-(methylamino)propanoic acid hydrochloride
• Synonyms: 2-Methyl-3-(methylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547597
• PubChem SID: 162060485
• PubChem CID: 47003060

CALCULATED PROPERTIES

• Acid pKa: 4.0049353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4175234
• LogD (pH = 7.4): -2.4067206
• Log P: -2.4067106
• Molar Refractivity: 30.0519 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%