5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase ID: 54621
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: C1(=NCC(O1)c1ccc(cc1)Br)N
• Canonical SMILES: NC1=NCC(O1)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)
• InChIKey: QKNWNIQGFNMGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
• Synonyms: 5-(4-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine; 5-(4-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine; 2-Amino-5-(4-bromophenyl)-4,5-dihydro-1,3-oxazole 95+%

Database IDs

• CAS Number: 10145-39-8
• MDL Number: MFCD18651788
• PubChem SID: 162059384
• PubChem CID: 53396284

CALCULATED PROPERTIES

• Acid pKa: 19.47566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37261185
• LogD (pH = 7.4): 1.8828269
• Log P: 2.2309082
• Molar Refractivity: 53.3709 cm^3
• Polarizability: 20.518827 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: Harmful/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%