5-(5-bromofuran-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 254411
• Molecular Formular: C5H3BrN4O
• Molecular Mass: 215.00752
• Monoisotopic Mass: 213.94902274
• SMILES: c1(nnn[nH]1)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1nnn[nH]1
• InChI: InChI=1S/C5H3BrN4O/c6-4-2-1-3(11-4)5-7-9-10-8-5/h1-2H,(H,7,8,9,10)
• InChIKey: LMMDFBVXAZUOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromofuran-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(5-bromofuran-2-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(5-bromo-2-furyl)-1H-tetrazole

Database IDs

• MDL Number: MFCD09802168
• PubChem SID: 164310321
• PubChem CID: 17535104

CALCULATED PROPERTIES

• Acid pKa: 3.2718093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73707306
• LogD (pH = 7.4): -0.827295
• Log P: 0.7831606
• Molar Refractivity: 53.2159 cm^3
• Polarizability: 15.716305 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%