4-ethoxy-4-oxobutan-1-aminium chloride

• ChemBase ID: 302031
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CCOC(=O)CCC[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)CCC[NH3+].[Cl-]
• InChI: InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
• InChIKey: CXVQSUBJMYZELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-4-oxobutan-1-aminium chloride
• IUPAC Traditional name: 4-ethoxy-4-oxobutan-1-aminium chloride
• Synonyms: 4-Aminobutyric acid ethyl ester hydrochloride; Ethyl 4-aminobutyrate hydrochloride; 4-氨基丁酸乙酯.盐酸盐

Database IDs

• CAS Number: 6937-16-2
• EC Number: 230-063-1
• MDL Number: MFCD00012915
• Beilstein Number: 3911780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.142755
• LogD (pH = 7.4): -2.7133982
• Log P: -0.1190996
• Molar Refractivity: 46.2683 cm^3
• Polarizability: 14.027397 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 70-75°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: ES6650000
• TSCA Listed: 否

Product Information

• Purity: 98%