ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride

• ChemBase ID: 70236
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C(=O)([C@@H](N)CS)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H](CS)N.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: ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride
• IUPAC Traditional name: ethyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride
• Synonyms: Ethyl (2R)-2-amino-3-mercaptopropanoate hydrochloride; Ethyl (2R)-2-amino-3-sulphanylpropanoate hydrochloride; L-Cysteine ethyl ester hydrochloride; 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; MFCD00173796
• Beilstein Number: 3562600
• PubChem SID: 24858154; 24892386; 162035959
• PubChem CID: 2723617

CALCULATED PROPERTIES

• Acid pKa: 9.958873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5901924
• LogD (pH = 7.4): -0.19321659
• Log P: -0.027457334
• Molar Refractivity: 37.7413 cm^3
• Polarizability: 15.309788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.); 123-125°C; 126-128 °C
• Optical Rotation: [α]20/D -12.0±1°, c = 8% in 1 M HCl; [α]20/D -7.9°, c = 1 in 1 M HCl

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT; Irritant
• RTECS: HA1820000
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; ≥98.5% (RT); 95+%; 98%
• Grade: puriss.
• Salt Data: HCl
• Optical Purity: ee: 99% (GLC)
• Linear Formula: HSCH2CH(NH2)COOC2H5 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02101443

Hydrochloride
Crystalline
Purity: ~98%

MP Biomedicals - 02194648

Cell Culture Reagent
Hydrochloride
Purity: ~98%

Sigma Aldrich - C121908

Packaging
25, 100 g in poly bottle