2-(4-aminophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120698
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1c(oc2c1cc(N)cc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1oc2c(n1)cc(cc2)N
• InChI: InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,14-15H2
• InChIKey: UMGYJGHIMRFYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(4-aminophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(4-aminophenyl)benzo[d]oxazol-5-amine; 5-Amino-2-(p-aminophenyl)benzoxazole; 2-(4-Amino-phenyl)-benzooxazol-5-ylamine; 2-(4-Aminophenyl)-5-aminobenzoxazole; 5-Amino-2-(4-aminophenyl)benzoxazole; 5-Amino-2-(4-aminophenyl)benzoxazole

Database IDs

• CAS Number: 13676-47-6
• PubChem SID: 162215051
• PubChem CID: 614385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6848042
• LogD (pH = 7.4): 1.6867588
• Log P: 1.6867838
• Molar Refractivity: 77.2255 cm^3
• Polarizability: 26.406168 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White to Tan Solid
• Melting Point: 231-233°C

Safety Information

• Storage Condition: Refrigerator