tert-butyl 6-bromo-4H-spiro[1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate

• ChemBase ID: 68338
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: O1C2(Oc3c(C1)cc(cc3)Br)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)COC1(O2)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(20)19-8-6-17(7-9-19)21-11-12-10-13(18)4-5-14(12)22-17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: YKOKNSPJTCUZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-bromo-4H-spiro[1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 6-bromo-4H-spiro[1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 6-bromo-4H-spiro[benzo[d][1,3]-dioxine-2,4'-piperidine]-1'-carboxylate; tert-Butyl 6-bromo-4H-spiro[benzo[d][1,3]dioxine-2,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 895525-73-2
• MDL Number: MFCD13195393
• PubChem SID: 162034069
• PubChem CID: 52987831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.136635
• LogD (pH = 7.4): 4.136635
• Log P: 4.136635
• Molar Refractivity: 89.2414 cm^3
• Polarizability: 35.245106 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%