methyl 2-(methylamino)butanoate hydrochloride

• ChemBase ID: 72259
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(NC)CC)OC.Cl
• Canonical SMILES: CCC(C(=O)OC)NC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4-5(7-2)6(8)9-3;/h5,7H,4H2,1-3H3;1H
• InChIKey: ASOJIUMAOMSETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylamino)butanoate hydrochloride
• IUPAC Traditional name: methyl 2-(methylamino)butanoate hydrochloride
• Synonyms: Methyl 2-(methylamino)butanoate hydrochloride

Database IDs

• PubChem SID: 162104086
• PubChem CID: 71299971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.702507
• LogD (pH = 7.4): 0.44294193
• Log P: 0.5222855
• Molar Refractivity: 34.565 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT