(3R,5S,7s)-1-azidoadamantane

• ChemBase ID: 158667
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C10H15N3/c11-13-12-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2/t7-,8+,9-,10-
• InChIKey: JOMZSYXWYOVFEE-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-azidoadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-azidoadamantane
• Synonyms: 1-Azidoadamantane

Database IDs

• CAS Number: 24886-73-5
• MDL Number: MFCD00074793
• PubChem SID: 24856694; 162252803
• PubChem CID: 357114

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.279128
• Log P: 2.3931737
• Molar Refractivity: 50.1706 cm^3
• Polarizability: 19.22102 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.279128

PROPERTIES

Physical Property

• Melting Point: 80-82 °C(lit.)
• Flash Point: 185 °F; 85 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H15N3

DETAILS

Sigma Aldrich - 276219

Application
Building block for "Anti-Bredt"strained molecules.1
Packaging
1, 5 g in glass bottle