5-bromo-7-chloro-1,3-benzoxazol-2-amine hydrochloride

• ChemBase ID: 244083
• Molecular Formular: C7H5BrCl2N2O
• Molecular Mass: 283.9374
• Monoisotopic Mass: 281.89623015
• SMILES: n1c2c(oc1N)c(cc(c2)Br)Cl.Cl
• Canonical SMILES: Brc1cc(Cl)c2c(c1)nc(o2)N.Cl
• InChI: InChI=1S/C7H4BrClN2O.ClH/c8-3-1-4(9)6-5(2-3)11-7(10)12-6;/h1-2H,(H2,10,11);1H
• InChIKey: TZNXIOKVIIAUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-1,3-benzoxazol-2-amine hydrochloride
• IUPAC Traditional name: 5-bromo-7-chloro-1,3-benzoxazol-2-amine hydrochloride
• Synonyms: 5-bromo-7-chloro-1,3-benzoxazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22628444
• PubChem SID: 164299993
• PubChem CID: 71757413

CALCULATED PROPERTIES

• Acid pKa: 13.932122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5478196
• LogD (pH = 7.4): 2.5479846
• Log P: 2.5479867
• Molar Refractivity: 49.3244 cm^3
• Polarizability: 19.783298 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%