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

• ChemBase ID: 120576
• Molecular Formular: C13H8Cl2N2O
• Molecular Mass: 279.12142
• Monoisotopic Mass: 278.00136825
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2N2O/c14-9-3-1-7(5-10(9)15)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
• InChIKey: HQSOXCXPMQPFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(3,4-dichlorophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214929
• PubChem CID: 721082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7232893
• LogD (pH = 7.4): 3.7237926
• Log P: 3.723799
• Molar Refractivity: 82.1347 cm^3
• Polarizability: 28.996159 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true