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

• ChemBase ID: 308087
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(nnnc1)c1cc(c(cc1)N)OC
• Canonical SMILES: COc1cc(ccc1N)n1cnnn1
• InChI: InChI=1S/C8H9N5O/c1-14-8-4-6(2-3-7(8)9)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: ZFKUGJFJLIZVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893775-64-9
• MDL Number: MFCD07800454

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.003452651
• LogD (pH = 7.4): 0.023715205
• Log P: 0.024072934
• Molar Refractivity: 54.1565 cm^3
• Polarizability: 19.332426 Å^3
• Polar Surface Area: 78.85 Å^2