1-[(3R,5S,7s)-adamantan-1-yl]-1λ5-pyridin-1-ylium bromide

• ChemBase ID: 151610
• Molecular Formular: C15H20BrN
• Molecular Mass: 294.23
• Monoisotopic Mass: 293.07791165
• SMILES: c1cc[n+](cc1)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3.[Br-]
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1C[C@](C2)(C3)[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C15H20N.BrH/c1-2-4-16(5-3-1)15-9-12-6-13(10-15)8-14(7-12)11-15;/h1-5,12-14H,6-11H2;1H/q+1;/p-1/t12-,13+,14-,15-
• InChIKey: AXXUSTFZAJVTMK-JXYBHPRESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S,7s)-adamantan-1-yl]-1λ^5-pyridin-1-ylium bromide
• IUPAC Traditional name: 1-[(3R,5S,7s)-adamantan-1-yl]-1λ^5-pyridin-1-ylium bromide
• Synonyms: 1-(1-Adamantyl)pyridinium bromide; 1-(1-金刚烷基)溴化吡啶

Database IDs

• CAS Number: 19984-57-7
• MDL Number: MFCD00168146
• PubChem SID: 162245761; 24864519
• PubChem CID: 13287148

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.0963886
• LogD (pH = 7.4): -1.0963886
• Log P: -1.0963886
• Molar Refractivity: 65.6733 cm^3
• Polarizability: 25.853321 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H20BrN

DETAILS

Sigma Aldrich - 393452

Packaging
1 g in glass bottle