4-amino-2-(1,3-benzoxazol-2-yl)phenol

• ChemBase ID: 12743
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(c(cc(cc1)N)c1oc2c(n1)cccc2)O
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c(o1)cccc2)O
• InChI: InChI=1S/C13H10N2O2/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
• InChIKey: JVPMCQUVQZEYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(1,3-benzoxazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(1,3-benzoxazol-2-yl)phenol
• Synonyms: 4-amino-2-(benzo[d]oxazol-2-yl)phenol; 4-Amino-2-benzooxazol-2-yl-phenol

Database IDs

• CAS Number: 62129-02-6
• MDL Number: MFCD00439785
• PubChem SID: 160976050
• PubChem CID: 5763611

CALCULATED PROPERTIES

• Acid pKa: 8.8599825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.17178
• LogD (pH = 7.4): 2.1965234
• Log P: 2.2121444
• Molar Refractivity: 74.506 cm^3
• Polarizability: 25.868828 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