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

• ChemBase ID: 55883
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: c1c(cc(cc1N)n1nnnc1)OC
• Canonical SMILES: COc1cc(N)cc(c1)n1cnnn1
• InChI: InChI=1S/C8H9N5O/c1-14-8-3-6(9)2-7(4-8)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: GPQFDWVYGLVWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883291-48-3
• MDL Number: MFCD03419552
• PubChem SID: 162060646
• PubChem CID: 4913144

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.017133325
• LogD (pH = 7.4): 0.02398487
• Log P: 0.024072934
• Molar Refractivity: 54.1565 cm^3
• Polarizability: 19.336552 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H9N5O

DETAILS

Sigma Aldrich - CBR00344

Other Notes
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Legal Information
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