3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 19062
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C8H9N5/c1-6-10-11-12-13(6)8-4-2-3-7(9)5-8/h2-5H,9H2,1H3
• InChIKey: LRZJCDOGEFFSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 3-(5-Methyl-1H-tetrazol-1-yl)aniline; 3-(5-Methyl-tetrazol-1-yl)-phenylamine; 3-(5-methyl-1H-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 500701-24-6
• MDL Number: MFCD08445793
• PubChem SID: 160982369
• PubChem CID: 252640

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28481245
• LogD (pH = 7.4): 0.3045513
• Log P: 0.30480894
• Molar Refractivity: 52.134 cm^3
• Polarizability: 18.560091 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H9N5

DETAILS

Sigma Aldrich - CBR00266

Other Notes
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Legal Information
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