11-(1H-imidazol-1-yl)undecane-1-thiol

• ChemBase ID: 143422
• Molecular Formular: C14H26N2S
• Molecular Mass: 254.43464
• Monoisotopic Mass: 254.18166984
• SMILES: c1cn(cn1)CCCCCCCCCCCS
• Canonical SMILES: SCCCCCCCCCCCn1ccnc1
• InChI: InChI=1S/C14H26N2S/c17-13-9-7-5-3-1-2-4-6-8-11-16-12-10-15-14-16/h10,12,14,17H,1-9,11,13H2
• InChIKey: QBAITUUPZOBZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-imidazol-1-yl)undecane-1-thiol
• IUPAC Traditional name: 11-(imidazol-1-yl)undecane-1-thiol
• Synonyms: 11-(1H-Imidazol-1-yl)undecane-1-thiol; MUI; 1-(11-Mercaptoundecyl)imidazole; 1-(11-巯基十一烷基)咪唑

Database IDs

• CAS Number: 459453-56-6
• MDL Number: MFCD17171288
• PubChem SID: 162237642
• PubChem CID: 71310952

CALCULATED PROPERTIES

• Acid pKa: 10.200993
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7961385
• LogD (pH = 7.4): 4.2596736
• Log P: 4.3290224
• Molar Refractivity: 77.9474 cm^3
• Polarizability: 30.390272 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid or liquid
• Melting Point: 26-31 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H26N2S

DETAILS

Sigma Aldrich - 723088

General description
Binds a variety of metal ions onto a SAM. Porphyrins can be bound by axial ligand substitution as well as biological molecules such as cytochrome C.
Packaging
500 mg in glass bottle