3-[(5-bromopyrimidin-2-yl)oxy]aniline

• ChemBase ID: 240662
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: c1(ncc(cn1)Br)Oc1cc(N)ccc1
• Canonical SMILES: Brc1cnc(nc1)Oc1cccc(c1)N
• InChI: InChI=1S/C10H8BrN3O/c11-7-5-13-10(14-6-7)15-9-3-1-2-8(12)4-9/h1-6H,12H2
• InChIKey: FPUBXWSYDNKOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromopyrimidin-2-yl)oxy]aniline
• IUPAC Traditional name: 3-[(5-bromopyrimidin-2-yl)oxy]aniline
• Synonyms: 3-[(5-bromopyrimidin-2-yl)oxy]aniline

Database IDs

• MDL Number: MFCD03646355
• PubChem SID: 164296572
• PubChem CID: 3527022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1664846
• LogD (pH = 7.4): 2.1686082
• Log P: 2.1686354
• Molar Refractivity: 61.2323 cm^3
• Polarizability: 22.86294 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%