1-ethoxy-1-oxopropan-2-aminium chloride

• ChemBase ID: 302222
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CCOC(=O)C(C)[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)C([NH3+])C.[Cl-]
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H
• InChIKey: JCXLZWMDXJFOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-1-oxopropan-2-aminium chloride
• IUPAC Traditional name: 1-ethoxy-1-oxopropan-2-aminium chloride
• Synonyms: H-DL-Ala-OEt.HCl; DL-Alanine ethyl ester hydrochloride; DL-丙氨酸乙酯盐酸盐

Database IDs

• CAS Number: 617-27-6
• EC Number: 210-507-0
• MDL Number: MFCD00013018
• Beilstein Number: 3654425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8947291
• LogD (pH = 7.4): -0.34745887
• Log P: -0.0760093
• Molar Refractivity: 41.3078 cm^3
• Polarizability: 12.196313 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99%