4-[(5-bromopyrimidin-2-yl)oxy]aniline

• ChemBase ID: 44574
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: c1(ncc(cn1)Br)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C10H8BrN3O/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2
• InChIKey: NZWKWSKOAISTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrimidin-2-yl)oxy]aniline
• IUPAC Traditional name: 4-[(5-bromopyrimidin-2-yl)oxy]aniline
• Synonyms: 4-[(5-Bromo-2-pyrimidinyl)oxy]aniline; 4-(5-Bromopyrimidin-2-yloxy)phenylamine

Database IDs

• CAS Number: 76660-37-2
• MDL Number: MFCD09152747
• PubChem SID: 162049337
• PubChem CID: 11659000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1635306
• LogD (pH = 7.4): 2.1685708
• Log P: 2.1686354
• Molar Refractivity: 61.2323 cm^3
• Polarizability: 22.861809 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%