5-bromo-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase ID: 802924
• Molecular Formular: C12H15BrN2
• Molecular Mass: 267.1649
• Monoisotopic Mass: 266.04186049
• SMILES: C1C2(c3cc(ccc3N1)Br)CCNCC2
• Canonical SMILES: Brc1ccc2c(c1)C1(CCNCC1)CN2
• InChI: InChI=1S/C12H15BrN2/c13-9-1-2-11-10(7-9)12(8-15-11)3-5-14-6-4-12/h1-2,7,14-15H,3-6,8H2
• InChIKey: RCYIQUPDHVPOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC Traditional name: 5-bromo-1,2-dihydrospiro[indole-3,4'-piperidine]
• Synonyms: 5-BROMOSPIRO[INDOLINE-3,4'-PIPERIDINE]

Database IDs

• CAS Number: 944899-21-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3826622
• LogD (pH = 7.4): -0.6802908
• Log P: 1.8576945
• Molar Refractivity: 67.2841 cm^3
• Polarizability: 25.227453 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%