3-(methylamino)butanoic acid hydrochloride

• ChemBase ID: 55174
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(CC(=O)O)(C)NC.Cl
• Canonical SMILES: CC(NC)CC(=O)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-4(6-2)3-5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
• InChIKey: IDYRLRYWPQNZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)butanoic acid hydrochloride
• IUPAC Traditional name: 3-(methylamino)butanoic acid hydrochloride
• Synonyms: 3-(Methylamino)butanoic acid hydrochloride

Database IDs

• CAS Number: 167222-94-8
• MDL Number: MFCD18071168
• PubChem SID: 162059937
• PubChem CID: 53433749

CALCULATED PROPERTIES

• Acid pKa: 4.04159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.544861
• LogD (pH = 7.4): -2.533153
• Log P: -2.5331259
• Molar Refractivity: 29.8962 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false