2-(methylamino)butanoic acid hydrochloride

• ChemBase ID: 72237
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(C(NC)CC)O.Cl
• Canonical SMILES: CCC(C(=O)O)NC.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-4(6-2)5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
• InChIKey: UXBBODLDNLSOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 2-(methylamino)butanoic acid hydrochloride
• Synonyms: 2-(Methylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196063
• PubChem SID: 162037335
• PubChem CID: 23297521

CALCULATED PROPERTIES

• Acid pKa: 2.267686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0951428
• LogD (pH = 7.4): -2.0952039
• Log P: -2.095006
• Molar Refractivity: 29.7959 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

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -1.839

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%