(2S)-1-ethoxy-4-methyl-1-oxopentan-2-aminium chloride

• ChemBase ID: 302322
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: CCOC(=O)[C@H](CC(C)C)[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)[C@H](CC(C)C)[NH3+].[Cl-]
• InChI: InChI=1S/C8H17NO2.ClH/c1-4-11-8(10)7(9)5-6(2)3;/h6-7H,4-5,9H2,1-3H3;1H/t7-;/m0./s1
• InChIKey: NOUDPBCEONUCOV-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-ethoxy-4-methyl-1-oxopentan-2-aminium chloride
• IUPAC Traditional name: (2S)-1-ethoxy-4-methyl-1-oxopentan-2-aminium chloride
• Synonyms: H-Leu-OEt.HCl; L-Leucine ethyl ester hydrochloride; L-亮氨酸乙酯盐酸盐

Database IDs

• CAS Number: 2743-40-0
• EC Number: 220-375-6
• MDL Number: MFCD00034879
• Beilstein Number: 3994312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6877783
• LogD (pH = 7.4): 0.8821752
• Log P: 1.1781008
• Molar Refractivity: 54.9814 cm^3
• Polarizability: 17.698172 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137°C
• Optical Rotation: +18 (c=5 in ethanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%