methyl 2-aminobutanoate dihydrochloride

• ChemBase ID: 133629
• Molecular Formular: C5H13Cl2NO2
• Molecular Mass: 190.06822
• Monoisotopic Mass: 189.03233402
• SMILES: CCC(C(=O)OC)N.Cl.Cl
• Canonical SMILES: CCC(C(=O)OC)N.Cl.Cl
• InChI: InChI=1S/C5H11NO2.2ClH/c1-3-4(6)5(7)8-2;;/h4H,3,6H2,1-2H3;2*1H
• InChIKey: DJFXABZGZUTACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminobutanoate dihydrochloride
• IUPAC Traditional name: methyl 2-aminobutanoate dihydrochloride
• Synonyms: DL-α-Amino-n-butyric acid methyl ester hydrochloride; Methyl-DL-α-aminobutyrate hydrochloride

Database IDs

• CAS Number: 7682-18-0
• MDL Number: MFCD00058295
• PubChem SID: 24890479; 162227906
• PubChem CID: 16218841

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C