methyl 2-aminobutanoate hydrochloride

• ChemBase ID: 236193
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(C(N)CC)OC.Cl
• Canonical SMILES: CCC(C(=O)OC)N.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-4(6)5(7)8-2;/h4H,3,6H2,1-2H3;1H
• InChIKey: AHAQQEGUPULIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminobutanoate hydrochloride
• IUPAC Traditional name: methyl 2-aminobutanoate hydrochloride
• Synonyms: methyl 2-aminobutanoate hydrochloride

Database IDs

• CAS Number: 7682-18-0
• MDL Number: MFCD00058295
• PubChem SID: 164292103
• PubChem CID: 13283515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7908843
• LogD (pH = 7.4): -0.214194
• Log P: 0.08970514
• Molar Refractivity: 29.7904 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%; 95+%