2-amino-6-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenol

• ChemBase ID: 124557
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: c1(nn[nH]n1)c1cc(c(c(c1)OC)O)N
• Canonical SMILES: COc1cc(cc(c1O)N)c1n[nH]nn1
• InChI: InChI=1S/C8H9N5O2/c1-15-6-3-4(2-5(9)7(6)14)8-10-12-13-11-8/h2-3,14H,9H2,1H3,(H,10,11,12,13)
• InChIKey: UYPPLYCZNRWAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenol
• IUPAC Traditional name: 2-amino-6-methoxy-4-(2H-1,2,3,4-tetrazol-5-yl)phenol
• Synonyms: 2-amino-6-methoxy-4-(2H-tetrazol-5-yl)phenol

Database IDs

• PubChem SID: 162218910
• PubChem CID: 50849245

CALCULATED PROPERTIES

• Acid pKa: 7.471187
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6906649
• LogD (pH = 7.4): 0.4391646
• Log P: 0.6963685
• Molar Refractivity: 66.5647 cm^3
• Polarizability: 19.984163 Å^3
• Polar Surface Area: 109.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true