{amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide

• ChemBase ID: 163611
• Molecular Formular: C10H23BrN2OS
• Molecular Mass: 299.27142
• Monoisotopic Mass: 298.07144637
• SMILES: [Br-].OCCCCCCCCCSC(=[NH2+])N
• Canonical SMILES: OCCCCCCCCCSC(=[NH2+])N.[Br-]
• InChI: InChI=1S/C10H22N2OS.BrH/c11-10(12)14-9-7-5-3-1-2-4-6-8-13;/h13H,1-9H2,(H3,11,12);1H
• InChIKey: HLBKHEAILJZEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide
• IUPAC Traditional name: {amino[(9-hydroxynonyl)sulfanyl]methylidene}azanium bromide
• Synonyms: Carbamimidothioic Acid 9-Hydroxynonyl Ester Monobromide; Carbamimidothioic Acid 9-Hydroxynonyl Ester Bromide

Database IDs

• CAS Number: 511545-93-0
• PubChem SID: 162257746
• PubChem CID: 71314501

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.0052057533
• LogD (pH = 7.4): 0.07174136
• Log P: 2.4197462
• Molar Refractivity: 74.6358 cm^3
• Polarizability: 25.016449 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C175780

Used in the preparation of Fulvestrant intermediates.