6-bromo-[1,2,3,4]tetrazolo[1,5-a]pyridine

• ChemBase ID: 91460
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: n12c(nnn1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2n(c1)nnn2
• InChI: InChI=1S/C5H3BrN4/c6-4-1-2-5-7-8-9-10(5)3-4/h1-3H
• InChIKey: BZQNWLUCQRIYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,3,4]tetrazolo[1,5-a]pyridine
• IUPAC Traditional name: 6-bromo-[1,2,3,4]tetrazolo[1,5-a]pyridine
• Synonyms: 6-Bromotetrazolo[1,5-a]pyridine 98%

Database IDs

• CAS Number: 35235-74-6
• MDL Number: MFCD09258642
• PubChem SID: 162078159
• PubChem CID: 21625958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5716851
• LogD (pH = 7.4): 1.5716852
• Log P: 1.5716852
• Molar Refractivity: 51.7736 cm^3
• Polarizability: 14.58097 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-153°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold