5-(3-bromobenzoyl)-1,3-oxazol-2-amine

• ChemBase ID: 5937
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: Brc1cc(ccc1)C(=O)c1oc(N)nc1
• Canonical SMILES: Brc1cccc(c1)C(=O)c1cnc(o1)N
• InChI: InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)
• InChIKey: YDCMMVTWXORJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromobenzoyl)-1,3-oxazol-2-amine
• IUPAC Traditional name: 5-(3-bromobenzoyl)-1,3-oxazol-2-amine
• Synonyms: (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE

Database IDs

• PubChem SID: 160969362; 99444785
• PubChem CID: 25271554

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.582294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9185419
• LogD (pH = 7.4): 1.9185674
• Log P: 1.918568
• Molar Refractivity: 59.0169 cm^3
• Polarizability: 22.02419 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -2.95
• Solubility (Water): 3.03e-01 g/l

DETAILS

DrugBank - DB08314

Drug information: experimental