tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate

• ChemBase ID: 68340
• Molecular Formular: C18H22BrNO4
• Molecular Mass: 396.27558
• Monoisotopic Mass: 395.07322019
• SMILES: C12(CC(=O)c3cc(ccc3O1)Br)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)CC1(O2)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H22BrNO4/c1-17(2,3)24-16(22)20-8-6-18(7-9-20)11-14(21)13-10-12(19)4-5-15(13)23-18/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: ZUKYLVHOLKDNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromo-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromo-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 6-bromo-4-oxospiro[chroman-2,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 690632-38-3
• MDL Number: MFCD05865132
• PubChem SID: 162034071
• PubChem CID: 2794759

CALCULATED PROPERTIES

• Acid pKa: 14.13801
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9310365
• LogD (pH = 7.4): 2.9310362
• Log P: 2.9310365
• Molar Refractivity: 93.7282 cm^3
• Polarizability: 36.450684 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%