2-(1H-1,3-benzodiazol-5-yl)-1,3-benzoxazol-5-amine

• ChemBase ID: 13102
• Molecular Formular: C14H10N4O
• Molecular Mass: 250.2554
• Monoisotopic Mass: 250.08546096
• SMILES: c1cc2c(cc1N)nc(o2)c1ccc2c(c1)nc[nH]2
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H10N4O/c15-9-2-4-13-12(6-9)18-14(19-13)8-1-3-10-11(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)
• InChIKey: ZGDMZBQVYDRREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-5-yl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-5-yl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(1H-Benzoimidazol-5-yl)-benzooxazol-5-ylamine

Database IDs

• MDL Number: MFCD03724111
• PubChem SID: 160976409
• PubChem CID: 784160

CALCULATED PROPERTIES

• Acid pKa: 11.565028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5518209
• LogD (pH = 7.4): 1.7972599
• Log P: 1.8019679
• Molar Refractivity: 81.4356 cm^3
• Polarizability: 29.618023 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false