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

• ChemBase ID: 255979
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: n1c(oc2c1cc(cc2)Br)N
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
• InChIKey: HMRSJGDFTOUVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzoxazol-2-amine
• IUPAC Traditional name: benzoxazole, 2-amino-5-bromo-
• Synonyms: 5-Bromobenzo[d]oxazol-2-amine; 5-bromo-1,3-benzoxazol-2-amine

Database IDs

• CAS Number: 64037-07-6
• MDL Number: MFCD00067079; MFCD01664213
• PubChem SID: 164311889
• PubChem CID: 46380

CALCULATED PROPERTIES

• Acid pKa: 13.8598995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9437501
• LogD (pH = 7.4): 1.9439396
• Log P: 1.9439421
• Molar Refractivity: 44.5196 cm^3
• Polarizability: 17.777634 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%; 95+%; 97%; 98%