5-fluoro-1,3-benzoxazol-6-amine

• ChemBase ID: 236037
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: n1c2cc(c(cc2oc1)N)F
• Canonical SMILES: Fc1cc2ncoc2cc1N
• InChI: InChI=1S/C7H5FN2O/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,9H2
• InChIKey: BXLZZZQNYGMOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 5-fluoro-1,3-benzoxazol-6-amine
• Synonyms: 5-fluoro-1,3-benzoxazol-6-amine

Database IDs

• MDL Number: MFCD22196497
• PubChem SID: 164291947
• PubChem CID: 71755626

CALCULATED PROPERTIES

• Acid pKa: 16.7852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.633627
• LogD (pH = 7.4): 0.6336412
• Log P: 0.63364136
• Molar Refractivity: 37.6399 cm^3
• Polarizability: 14.640338 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%