(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride

• ChemBase ID: 302022
• Molecular Formular: C3H8ClNO2S
• Molecular Mass: 157.61912
• Monoisotopic Mass: 156.99642718
• SMILES: C([C@@H](C(=O)O)[NH3+])S.[Cl-]
• Canonical SMILES: OC(=O)[C@@H]([NH3+])CS.[Cl-]
• InChI: InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1
• InChIKey: IFQSXNOEEPCSLW-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-carboxy-2-sulfanylethan-1-aminium chloride
• IUPAC Traditional name: L-cysteinium chloride
• Synonyms: H-Cys-OH.HCl; L-Cysteine hydrochloride, anhydrous; L-无水巯基丙氨酸盐酸盐

Database IDs

• CAS Number: 52-89-1
• EC Number: 200-157-7
• MDL Number: MFCD00064553
• Beilstein Number: 3560277
• Merck Index: 142781

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 39.5164 cm^3
• Polarizability: 11.372799 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 180°C dec.
• Optical Rotation: +6.4 (c=5 in 5N HCl)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: HA2275000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%