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

• ChemBase ID: 810780
• Molecular Formular: C8H7BrN4O
• Molecular Mass: 255.07138
• Monoisotopic Mass: 253.98032286
• SMILES: n1[nH]nnc1c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)c1n[nH]nn1
• InChI: InChI=1S/C8H7BrN4O/c1-14-7-3-2-5(4-6(7)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
• InChIKey: VKMQSSCIJPVXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromo-4-methoxyphenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(3-bromo-4-methoxyphenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(3-BROMO-4-METHOXY-PHENYL)-2H-TETRAZOLE

Database IDs

• CAS Number: 191602-76-3

CALCULATED PROPERTIES

• Acid pKa: 7.499299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5240717
• LogD (pH = 7.4): 2.2836745
• Log P: 2.5282779
• Molar Refractivity: 67.5062 cm^3
• Polarizability: 21.086145 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%