5-[(3-13C)-1,2-dithiolan-3-yl](1,2,5-13C3)pentanoic acid

• ChemBase ID: 135913
• Molecular Formular: C8H14O2S2
• Molecular Mass: 210.29617935
• Monoisotopic Mass: 210.05694104
• SMILES: C1CSS[13CH]1[13CH2]CC[13CH2][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2]CC[13CH2][13CH]1SSCC1
• InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/i3+1,4+1,7+1,8+1
• InChIKey: AGBQKNBQESQNJD-HZENGFQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-^1^3C)-1,2-dithiolan-3-yl](1,2,5-^1^3C₃)pentanoic acid
• IUPAC Traditional name: 5-[(3-^1^3C)-1,2-dithiolan-3-yl](1,2,5-^1^3C₃)pentanoic acid
• Synonyms: DL-α-Lipoic acid-1,2,5,6-13C4; DL-硫辛酸-1,2,5,6-13C4

Database IDs

• MDL Number: MFCD09842664
• PubChem SID: 162230184
• PubChem CID: 71309486

CALCULATED PROPERTIES

• Acid pKa: 4.523468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0948822
• LogD (pH = 7.4): -0.6761287
• Log P: 2.1137793
• Molar Refractivity: 54.3714 cm^3
• Polarizability: 21.431002 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Empirical Formula (Hill Notation): 13C4C4H14O2S2

DETAILS

Sigma Aldrich - 660329

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.