5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 130765
• Molecular Formular: C8H15NOS2
• Molecular Mass: 205.3408
• Monoisotopic Mass: 205.05950611
• SMILES: C1CSSC1CCCCC(=O)N
• Canonical SMILES: NC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
• InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: lipoamide
• Synonyms: α-Lipoic amide; DL-α-Lipoamide; DL-6,8-Thioctic acid amide; (±)-α-Lipoamide; 5-(1,2-Dithiolan-3-yl)pentanamide; α-硫辛酰胺; DL-α-硫辛酰胺; DL-6,8-硫辛酰胺; (±)-α-硫辛酰胺

Database IDs

• CAS Number: 940-69-2
• EC Number: 221-710-9
• MDL Number: MFCD00005475
• Beilstein Number: 122470
• PubChem SID: 24900322; 162225043; 24882157
• PubChem CID: 863

CALCULATED PROPERTIES

• Acid pKa: 16.449049
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3068367
• LogD (pH = 7.4): 1.3068368
• Log P: 1.3068368
• Molar Refractivity: 56.1936 cm^3
• Polarizability: 22.114344 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-131 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); ≥99%; 95+%
• Grade: analytical standard
• Empirical Formula (Hill Notation): C8H15NOS2

DETAILS

Sigma Aldrich - 62330

Other Notes
Review1

Sigma Aldrich - T5875

包装
5 g in poly bottle