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

• ChemBase ID: 273080
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1nc([nH]n1)COc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1nnn[nH]1
• InChI: InChI=1S/C8H9N5O/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5,9H2,(H,10,11,12,13)
• InChIKey: YAVHXIHLIWRSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14643762
• PubChem SID: 164328990
• PubChem CID: 54592742

CALCULATED PROPERTIES

• Acid pKa: 4.248656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2681552
• LogD (pH = 7.4): -1.5658287
• Log P: -0.83732015
• Molar Refractivity: 53.4218 cm^3
• Polarizability: 18.689352 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%