2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 14562
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c12c(nn(n1)c1ccc(cc1)OC)cc(c(c2)C)N
• Canonical SMILES: COc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C14H14N4O/c1-9-7-13-14(8-12(9)15)17-18(16-13)10-3-5-11(19-2)6-4-10/h3-8H,15H2,1-2H3
• InChIKey: FMALMPIXWNKZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-6-methyl-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-ylamine

Database IDs

• MDL Number: MFCD02216347
• PubChem SID: 160977869
• PubChem CID: 737739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4344137
• LogD (pH = 7.4): 2.4346964
• Log P: 2.4347
• Molar Refractivity: 85.5786 cm^3
• Polarizability: 29.464256 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false