2-(aminomethyl)butanoic acid hydrochloride

• ChemBase ID: 272192
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(C(CN)CC)O.Cl
• Canonical SMILES: CCC(C(=O)O)CN.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-2-4(3-6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);1H
• InChIKey: XZLAGEBUTYNRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089524
• PubChem SID: 164328102
• PubChem CID: 50988199

CALCULATED PROPERTIES

• Acid pKa: 4.269152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2058465
• LogD (pH = 7.4): -2.1861098
• Log P: -2.186213
• Molar Refractivity: 29.8783 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.305

Product Information

• Purity: 95%