2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120565
• Molecular Formular: C13H8ClIN2O
• Molecular Mass: 370.57289
• Monoisotopic Mass: 369.93698857
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(ccc(c1)I)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cc(I)ccc1Cl
• InChI: InChI=1S/C13H8ClIN2O/c14-10-3-1-7(15)5-9(10)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
• InChIKey: RZUSGHHSAJXFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(2-chloro-5-iodophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214918
• PubChem CID: 1027596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0481973
• LogD (pH = 7.4): 4.0486927
• Log P: 4.048699
• Molar Refractivity: 90.6924 cm^3
• Polarizability: 32.161526 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true