5-fluoro-1,3-benzoxazol-2-amine

• ChemBase ID: 285409
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: n1c(oc2c1cc(cc2)F)N
• Canonical SMILES: Fc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C7H5FN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: PFPSBRGOJCFWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino-5-fluoro-
• Synonyms: 5-fluoro-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 1682-39-9
• MDL Number: MFCD01664142
• PubChem SID: 180670940
• PubChem CID: 15516

CALCULATED PROPERTIES

• Acid pKa: 13.906657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3175822
• LogD (pH = 7.4): 1.3178874
• Log P: 1.3178914
• Molar Refractivity: 37.1132 cm^3
• Polarizability: 14.6401415 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%