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

• ChemBase ID: 13991
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: n1(c2ccc(cc2)OC)nc2c(n1)ccc(c2)N
• Canonical SMILES: COc1ccc(cc1)n1nc2c(n1)ccc(c2)N
• InChI: InChI=1S/C13H12N4O/c1-18-11-5-3-10(4-6-11)17-15-12-7-2-9(14)8-13(12)16-17/h2-8H,14H2,1H3
• InChIKey: WNZKUNXGRZGIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-methoxyphenyl)-2H-benzo[d][1,2,3]triazol-5-amine; 5-Amino-2-(4-methoxyphenyl)-2H-benzotriazole

Database IDs

• CAS Number: 6659-92-3
• MDL Number: MFCD00434232
• PubChem SID: 160977298
• PubChem CID: 721101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9670087
• LogD (pH = 7.4): 1.9674938
• Log P: 1.9675
• Molar Refractivity: 80.5374 cm^3
• Polarizability: 27.700111 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