5-chloro-1-aza-5-stannabicyclo[3.3.3]undecane

• ChemBase ID: 143210
• Molecular Formular: C9H18ClNSn
• Molecular Mass: 294.39992
• Monoisotopic Mass: 295.01497126
• SMILES: C1CN2CCC[Sn](C1)(CCC2)Cl
• Canonical SMILES: Cl[Sn]12CCCN(CCC1)CCC2
• InChI: InChI=1S/C9H18N.ClH.Sn/c1-4-7-10(8-5-2)9-6-3;;/h1-9H2;1H;/q;;+1/p-1
• InChIKey: BRPCJQRIZVVNKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-aza-5-stannabicyclo[3.3.3]undecane
• IUPAC Traditional name: 5-chloro-1-aza-5-stannabicyclo[3.3.3]undecane
• Synonyms: Stannatrane; 5-Chloro-1-aza-5-stanna-bicyclo[3.3.3]undecane; 杂氮锡三环; 5-氯-1-氮杂-5-锡杂-二环[3.3.3]十一烷

Database IDs

• CAS Number: 93253-73-7
• MDL Number: MFCD15143647
• PubChem SID: 162237431
• PubChem CID: 11077258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.9972446
• LogD (pH = 7.4): -1.6504881
• Log P: 0.687
• Molar Refractivity: 52.0705 cm^3
• Polarizability: 24.704529 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3146
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 35-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H372-H400
• GHS Precautionary statements: P273-P301 + P310-P305 + P351 + P338-P314
• RID/ADR: UN 3146 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C9H18ClNSn

DETAILS

Sigma Aldrich - 707562

Packaging
2 g in glass bottle
500 mg in glass bottle
Application
Reactant for:
• Metal-catalyzed allylic substitution reaction1
• Synthesis of an anti-methicillin-resistant staphylococcus aureus (MRSA) carbapenem via stannatrane mediated Stille coupling2