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

• ChemBase ID: 252758
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(n(nnn1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnnn1C
• InChI: InChI=1S/C8H9N5/c1-13-8(10-11-12-13)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
• InChIKey: VBBAMBIEAFCKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101258-12-2
• MDL Number: MFCD08444507
• PubChem SID: 164308668
• PubChem CID: 14457675

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.548512
• Log P: 0.548556
• Molar Refractivity: 73.3366 cm^3
• Polarizability: 18.564226 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5450747

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%