2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 255918
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1)c1c(c(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1C)n1cnnn1
• InChI: InChI=1S/C8H9N5/c1-6-7(9)3-2-4-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: OALSJBQUHRHSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 2-methyl-3-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• MDL Number: MFCD06335065
• PubChem SID: 164311828
• PubChem CID: 2114008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6801133
• LogD (pH = 7.4): 0.69497275
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.56216 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%