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

• ChemBase ID: 797646
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C12(CC1)c1c(cccc1)CNC2
• Canonical SMILES: c1ccc2c(c1)CNCC12CC1
• InChI: InChI=1S/C11H13N/c1-2-4-10-9(3-1)7-12-8-11(10)5-6-11/h1-4,12H,5-8H2
• InChIKey: XGVQNSPZJDXCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159010-39-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2758248
• LogD (pH = 7.4): 0.0043109027
• Log P: 1.8507309
• Molar Refractivity: 49.6831 cm^3
• Polarizability: 19.561253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%