5-amino-2-(5-chloro-1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 12898
• Molecular Formular: C13H9ClN2O2
• Molecular Mass: 260.67576
• Monoisotopic Mass: 260.03525522
• SMILES: c1(c(ccc(c1)N)c1oc2c(n1)cc(cc2)Cl)O
• Canonical SMILES: Nc1ccc(c(c1)O)c1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C13H9ClN2O2/c14-7-1-4-12-10(5-7)16-13(18-12)9-3-2-8(15)6-11(9)17/h1-6,17H,15H2
• InChIKey: PLKDBJVOCNTMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(5-chloro-1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 5-amino-2-(5-chloro-1,3-benzoxazol-2-yl)phenol
• Synonyms: 5-amino-2-(5-chlorobenzo[d]oxazol-2-yl)phenol; 5-Amino-2-(5-chloro-benzooxazol-2-yl)-phenol

Database IDs

• CAS Number: 22105-55-1
• MDL Number: MFCD00440136
• PubChem SID: 160976205
• PubChem CID: 5390155

CALCULATED PROPERTIES

• Acid pKa: 8.192134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8149755
• LogD (pH = 7.4): 2.7517087
• Log P: 2.816189
• Molar Refractivity: 79.3108 cm^3
• Polarizability: 27.71059 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false