(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-aminium chloride

• ChemBase ID: 301965
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: CCOC(=O)[C@H](CS)[NH3+].[Cl-]
• Canonical SMILES: CCOC(=O)[C@H](CS)[NH3+].[Cl-]
• InChI: InChI=1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
• InChIKey: JFKJWWJOCJHMGV-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-aminium chloride
• IUPAC Traditional name: (2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-aminium chloride
• Synonyms: H-Cys-OEt.HCl; L-Cysteine ethyl ester hydrochloride; L-半胱氨酸乙酯盐酸盐

Database IDs

• CAS Number: 868-59-7
• EC Number: 212-779-6
• MDL Number: MFCD00012631
• Beilstein Number: 3562600

CALCULATED PROPERTIES

• Acid pKa: 9.958873
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5901924
• LogD (pH = 7.4): -0.19321659
• Log P: -0.027457334
• Molar Refractivity: 49.0341 cm^3
• Polarizability: 15.259283 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125°C
• Optical Rotation: -12 (c=1 in 1N HCl)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: HA1820000
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 99%