2-(3-aminophenyl)-1,3-benzoxazol-6-amine

• ChemBase ID: 159720
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(ccc2c(c1)oc(n2)c1cc(ccc1)N)N
• Canonical SMILES: Nc1cccc(c1)c1oc2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2
• InChIKey: VSMRWFMFAFOGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 2-(3-aminophenyl)-1,3-benzoxazol-6-amine
• Synonyms: 6-Amino-2-(m-aminophenyl)benzoxazole; [2-(3-Aminophenyl)benzoxazol-6-yl]amine; 6-Amino-2-(3-aminophenyl)benzoxazole

Database IDs

• CAS Number: 313502-13-5
• PubChem SID: 162253855
• PubChem CID: 3956205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6832583
• LogD (pH = 7.4): 1.6867392
• Log P: 1.6867838
• Molar Refractivity: 77.2255 cm^3
• Polarizability: 26.410902 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true