3-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 118494
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1(nnnc1)c1c(cc(cc1)O)C
• Canonical SMILES: Oc1ccc(c(c1)C)n1cnnn1
• InChI: InChI=1S/C8H8N4O/c1-6-4-7(13)2-3-8(6)12-5-9-10-11-12/h2-5,13H,1H3
• InChIKey: CZSHXYVGNGLITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653429
• PubChem SID: 162099087
• PubChem CID: 45496789

CALCULATED PROPERTIES

• Acid pKa: 10.5726185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2205225
• LogD (pH = 7.4): 1.220236
• Log P: 1.2205262
• Molar Refractivity: 50.015 cm^3
• Polarizability: 18.03368 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.338

Product Information

• Purity: 95+%