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

• ChemBase ID: 258396
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(nnnc1)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1N)n1cnnn1
• InChI: InChI=1S/C8H9N5/c1-6-2-3-7(4-8(6)9)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: NEYJGZGFZZOFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 384860-18-8
• MDL Number: MFCD02933014
• PubChem SID: 164314306
• PubChem CID: 686452

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6842624
• LogD (pH = 7.4): 0.6950266
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.560846 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%