2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-amine

• ChemBase ID: 65828
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: c1c(ccc(c1)C1(N)CC2(C1)OCCO2)Br
• Canonical SMILES: NC1(CC2(C1)OCCO2)c1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO2/c13-10-3-1-9(2-4-10)11(14)7-12(8-11)15-5-6-16-12/h1-4H,5-8,14H2
• InChIKey: LZYMVCJDCZOUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-amine
• IUPAC Traditional name: 2-(4-bromophenyl)-5,8-dioxaspiro[3.4]octan-2-amine
• Synonyms: 2-(4-Bromophenyl)-5,8-dioxaspiro[3.4]octan-2-amine

Database IDs

• CAS Number: 1199556-85-8
• MDL Number: MFCD22199279
• PubChem SID: 162031567
• PubChem CID: 58216602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46920255
• LogD (pH = 7.4): 0.49774113
• Log P: 2.515093
• Molar Refractivity: 63.6118 cm^3
• Polarizability: 25.624653 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%