4-[(3-carboxypropyl)disulfanyl]butanoic acid

• ChemBase ID: 106726
• Molecular Formular: C8H14O4S2
• Molecular Mass: 238.32436
• Monoisotopic Mass: 238.03335093
• SMILES: OC(=O)CCCSSCCCC(=O)O
• Canonical SMILES: OC(=O)CCCSSCCCC(=O)O
• InChI: InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• InChIKey: YYSCJLLOWOUSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-carboxypropyl)disulfanyl]butanoic acid
• IUPAC Traditional name: 4-[(3-carboxypropyl)disulfanyl]butanoic acid
• Synonyms: γ-CARBOXYPROPYLDISULFIDE; 3-Carboxypropyl disulfide; Di(4-carboxybutyl) disulfide; 4,4′-Dithiodibutyric acid; 4,4'-dithiodibutyric acid; 3-羧丙基二硫化物; 3-羧丙基二硫醚; 4,4′-二硫代二丁酸

Database IDs

• CAS Number: 2906-60-7
• EC Number: 220-818-3
• MDL Number: MFCD00004406
• PubChem SID: 162094530; 24892423
• PubChem CID: 76196

CALCULATED PROPERTIES

• Acid pKa: 4.1907206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78923386
• LogD (pH = 7.4): -4.325324
• Log P: 1.3059217
• Molar Refractivity: 58.1696 cm^3
• Polarizability: 22.760328 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)

Safety Information

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

Product Information

• Purity: 95%; 97%
• Linear Formula: [-S(CH2)3CO2H]2

DETAILS

MP Biomedicals - 05201202

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C15605

Packaging
10, 50 g in glass bottle