7-bromo-5-chloro-1,3-benzoxazol-2-amine

• ChemBase ID: 235873
• Molecular Formular: C7H4BrClN2O
• Molecular Mass: 247.47646
• Monoisotopic Mass: 245.91955244
• SMILES: n1c2c(oc1N)c(cc(c2)Cl)Br
• Canonical SMILES: Clc1cc(Br)c2c(c1)nc(o2)N
• InChI: InChI=1S/C7H4BrClN2O/c8-4-1-3(9)2-5-6(4)12-7(10)11-5/h1-2H,(H2,10,11)
• InChIKey: BOHZBFNIVHFFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 7-bromo-5-chloro-1,3-benzoxazol-2-amine
• Synonyms: 7-bromo-5-chloro-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD16742786
• PubChem SID: 164291783
• PubChem CID: 62369049

CALCULATED PROPERTIES

• Acid pKa: 13.818708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5478747
• LogD (pH = 7.4): 2.547985
• Log P: 2.5479867
• Molar Refractivity: 49.3244 cm^3
• Polarizability: 19.76686 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%