3-(4-bromophenyl)oxolan-3-amine

• ChemBase ID: 799420
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: O1CC(CC1)(N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1(N)COCC1
• InChI: InChI=1S/C10H12BrNO/c11-9-3-1-8(2-4-9)10(12)5-6-13-7-10/h1-4H,5-7,12H2
• InChIKey: HCUJKBQOANWEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)oxolan-3-amine
• IUPAC Traditional name: 3-(4-bromophenyl)oxolan-3-amine
• Synonyms: 3-(4-bromophenyl)-tetrahydrofuran-3-amine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2594423
• LogD (pH = 7.4): -0.109175995
• Log P: 1.6927619
• Molar Refractivity: 55.6539 cm^3
• Polarizability: 21.936615 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%