[2-(butanoylsulfanyl)ethyl]trimethylazanium chloride

• ChemBase ID: 130559
• Molecular Formular: C9H20ClNOS
• Molecular Mass: 225.7792
• Monoisotopic Mass: 225.09541295
• SMILES: CCCC(=O)SCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H20NOS.ClH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: QYNZLUZQWOCGCH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoylsulfanyl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: butyrylthiocholine chloride
• Synonyms: S-Butyrylthiocholine chloride; 氯化-S-丁酰硫代胆碱

Database IDs

• CAS Number: 22026-63-7
• EC Number: 244-731-5
• MDL Number: MFCD00050241
• PubChem SID: 24891683; 162224837
• PubChem CID: 3015121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• Molar Refractivity: 67.0723 cm^3
• Polarizability: 21.945974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - B3128

包装
1 g in glass bottle