5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline

• ChemBase ID: 19045
• Molecular Formular: C14H10Cl2N2O
• Molecular Mass: 293.148
• Monoisotopic Mass: 292.01701831
• SMILES: n1c(oc2c1cc(cc2Cl)Cl)c1cc(c(cc1)C)N
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(o2)c1ccc(c(c1)N)C
• InChI: InChI=1S/C14H10Cl2N2O/c1-7-2-3-8(4-11(7)17)14-18-12-6-9(15)5-10(16)13(12)19-14/h2-6H,17H2,1H3
• InChIKey: LEFTXXDIDKDWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: 5-(5,7-Dichloro-benzooxazol-2-yl)-2-methyl-phenylamine

Database IDs

• MDL Number: MFCD02218232
• PubChem SID: 160982352
• PubChem CID: 736272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2362742
• LogD (pH = 7.4): 4.2372084
• Log P: 4.2372203
• Molar Refractivity: 87.1759 cm^3
• Polarizability: 30.771866 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false