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

• ChemBase ID: 797040
• Molecular Formular: C11H12BrN
• Molecular Mass: 238.12368
• Monoisotopic Mass: 237.01531139
• SMILES: C12(CC1)c1c(ccc(c1)Br)CNC2
• Canonical SMILES: Brc1ccc2c(c1)C1(CNC2)CC1
• InChI: InChI=1S/C11H12BrN/c12-9-2-1-8-6-13-7-11(3-4-11)10(8)5-9/h1-2,5,13H,3-4,6-7H2
• InChIKey: KKZSOCJYXQWVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]
• IUPAC Traditional name: 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]
• Synonyms: 6'-BroMo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]

Database IDs

• CAS Number: 885269-25-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47862855
• LogD (pH = 7.4): 0.87804097
• Log P: 2.6194835
• Molar Refractivity: 57.3059 cm^3
• Polarizability: 22.233667 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%