(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene

• ChemBase ID: 63688
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: c1ccc(CN2[C@H]3C=C[C@H](C3)C2)cc1
• Canonical SMILES: C1=C[C@@H]2C[C@H]1N(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15N/c1-2-4-11(5-3-1)9-14-10-12-6-7-13(14)8-12/h1-7,12-13H,8-10H2/t12-,13+/m1/s1
• InChIKey: LXICLGVNNWLLTE-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
• IUPAC Traditional name: (1R,4S)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene
• Synonyms: 2-Benzyl-2-azabicyclo[2.2.1]hept-5-ene

Database IDs

• CAS Number: 112375-05-0
• MDL Number: MFCD00180650
• PubChem SID: 162029427
• PubChem CID: 11863580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.588344
• LogD (pH = 7.4): 1.080632
• Log P: 2.5102015
• Molar Refractivity: 60.1155 cm^3
• Polarizability: 23.109726 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%