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

• ChemBase ID: 159719
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1c(cc2c(c1)oc(n2)c1cc(ccc1)N)N
• Canonical SMILES: Nc1cccc(c1)c1oc2c(n1)cc(cc2)N
• InChI: InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,14-15H2
• InChIKey: IKSUMZCUHPMCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3-aminophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 5-Amino-2-(m-aminophenyl)benzoxazole; 2-(3-Amino-phenyl)-benzooxazol-5-ylamine; AKOS BB-8278; ART-CHEM-BB B025308; ASISCHEM Y80324; TIMTEC-BB SBB009788; 5-Amino-2-(3-aminophenyl)benzoxazole

Database IDs

• CAS Number: 13676-48-7
• PubChem SID: 162253854
• PubChem CID: 762545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6826907
• LogD (pH = 7.4): 1.686732
• Log P: 1.6867838
• Molar Refractivity: 77.2255 cm^3
• Polarizability: 26.411118 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true