3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-isoquinoline]

• ChemBase ID: 814215
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C12(CC1)c1ccccc1CCN2
• Canonical SMILES: c1ccc2c(c1)CCNC12CC1
• InChI: InChI=1S/C11H13N/c1-2-4-10-9(3-1)5-8-12-11(10)6-7-11/h1-4,12H,5-8H2
• InChIKey: SZQCTLWBJABSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-isoquinoline]
• IUPAC Traditional name: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-isoquinoline]
• Synonyms: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-isoquinoline]

Database IDs

• CAS Number: 1196156-52-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1292892
• LogD (pH = 7.4): 0.24578628
• Log P: 1.9608164
• Molar Refractivity: 49.7164 cm^3
• Polarizability: 19.56244 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%