3-[(2-carboxyethyl)disulfanyl]propanoic acid

• ChemBase ID: 149146
• Molecular Formular: C6H10O4S2
• Molecular Mass: 210.2712
• Monoisotopic Mass: 210.0020508
• SMILES: C(CSSCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCSSCCC(=O)O
• InChI: InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
• InChIKey: YCLSOMLVSHPPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxyethyl)disulfanyl]propanoic acid
• IUPAC Traditional name: 4,5-dithia-octandioic acid
• Synonyms: 3,3'-Dithiodipropionic acid; 2-Carboxyethyl disulfide; Bis(2-carboxyethyl) disulfide; 3,3′-Dithiodipropionic acid; 3,3'-二硫代二丙酸; 2-羧基乙基二硫醚; 双(2-羧基乙基)二硫醚; 3,3′-二硫代二丙酸

Database IDs

• CAS Number: 1119-62-6
• EC Number: 214-284-0
• MDL Number: MFCD00002780
• Beilstein Number: 1778543
• PubChem SID: 24846851; 162243314
• PubChem CID: 95116

CALCULATED PROPERTIES

• Acid pKa: 3.688949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.192538
• LogD (pH = 7.4): -5.496309
• Log P: 0.7285993
• Molar Refractivity: 48.6596 cm^3
• Polarizability: 19.122988 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C; 155-158 °C(lit.); 157-159°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 99%
• Grade: purum
• Linear Formula: HOCOCH2CH2SSCH2CH2COOH

DETAILS

Sigma Aldrich - 109010

Packaging
50, 250 g in poly bottle