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

• ChemBase ID: 124945
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(nnnc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1cnnn1
• InChI: InChI=1S/C7H7N5/c8-6-3-1-2-4-7(6)12-5-9-10-11-12/h1-5H,8H2
• InChIKey: SZZQSRGQFXNPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14210-51-6
• MDL Number: MFCD08059719
• PubChem SID: 162219298
• PubChem CID: 15632951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17778562
• LogD (pH = 7.4): 0.18169414
• Log P: 0.1817442
• Molar Refractivity: 47.6933 cm^3
• Polarizability: 16.799292 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.655

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H7N5

DETAILS

Sigma Aldrich - CBR00378

Other Notes
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Legal Information
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