5-[(5-bromo-2-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 284869
• Molecular Formular: C9H9BrN4O
• Molecular Mass: 269.09796
• Monoisotopic Mass: 267.99597293
• SMILES: n1n[nH]c(n1)Cc1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1Cc1nnn[nH]1)Br
• InChI: InChI=1S/C9H9BrN4O/c1-15-8-3-2-7(10)4-6(8)5-9-11-13-14-12-9/h2-4H,5H2,1H3,(H,11,12,13,14)
• InChIKey: RJEFLZQZNLLQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-bromo-2-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(5-bromo-2-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[(5-bromo-2-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD14686521
• PubChem SID: 180670400
• PubChem CID: 56828596

CALCULATED PROPERTIES

• Acid pKa: 4.833174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0926878
• LogD (pH = 7.4): 0.23027556
• Log P: 1.7975216
• Molar Refractivity: 61.5672 cm^3
• Polarizability: 22.208864 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%