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

• ChemBase ID: 143929
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: c1cc(ccc1N)Oc1[nH]nnn1
• Canonical SMILES: Nc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C7H7N5O/c8-5-1-3-6(4-2-5)13-7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
• InChIKey: KYRUSFOAGBAPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 467226-44-4
• MDL Number: MFCD20502575; MFCD08060048
• PubChem SID: 162238146
• PubChem CID: 28064155

CALCULATED PROPERTIES

• Acid pKa: 1.4740247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95754254
• LogD (pH = 7.4): -1.0261219
• Log P: -0.21234305
• Molar Refractivity: 48.7331 cm^3
• Polarizability: 16.924452 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H7N5O

DETAILS

Sigma Aldrich - CBR00260

Other Notes
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Legal Information
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