(1R,2S,6R,7S)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene

• ChemBase ID: 34558
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: C1NC[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2C=C1
• InChI: InChI=1S/C9H13N/c1-2-7-3-6(1)8-4-10-5-9(7)8/h1-2,6-10H,3-5H2/t6-,7+,8-,9+
• InChIKey: CJMPQJDYEONFGO-SPJNRGJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene
• IUPAC Traditional name: (1R,2S,6R,7S)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene
• Synonyms: (1R,2S,6R,7S)-4-Azatricyclo[5.2.1.0~2,6~]dec-8-ene

Database IDs

• CAS Number: 5263-68-3
• MDL Number: MFCD12027105
• PubChem SID: 160997865
• PubChem CID: 12655650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.569274
• LogD (pH = 7.4): -2.5211353
• Log P: 0.67209804
• Molar Refractivity: 42.388 cm^3
• Polarizability: 16.42377 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false