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

• ChemBase ID: 256089
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1)c1cc(N)ccc1C
• Canonical SMILES: Nc1ccc(c(c1)n1cnnn1)C
• InChI: InChI=1S/C8H9N5/c1-6-2-3-7(9)4-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: VCANBIWZOKQTPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046565
• PubChem SID: 164311999
• PubChem CID: 16774189

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.648332
• LogD (pH = 7.4): 0.69454306
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.561533 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.854

Product Information

• Purity: 95%