3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine

• ChemBase ID: 144616
• Molecular Formular: C6H4BrN5
• Molecular Mass: 226.03346
• Monoisotopic Mass: 224.96500715
• SMILES: c1c(cncc1Br)c1[nH]nnn1
• Canonical SMILES: Brc1cncc(c1)c1nnn[nH]1
• InChI: InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
• InChIKey: XJGDASCALCDOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine; 3-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine; 3-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
• Synonyms: 5-(5-Bromo-3-pyridyl)-1H-tetrazole; 3-BROMO-5-(2H-TETRAZOL-5-YL)-PYRIDINE; 5-(5-溴-3-吡啶基)-1H-四唑

Database IDs

• CAS Number: 211943-13-4
• MDL Number: MFCD02093928
• PubChem SID: 162238828; 24879516
• PubChem CID: 4173761

CALCULATED PROPERTIES

• Acid pKa: 7.2628717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.483264
• LogD (pH = 7.4): 1.1320418
• Log P: 1.4905947
• Molar Refractivity: 58.8861 cm^3
• Polarizability: 17.726175 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C; 240 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4BrN5

DETAILS

Sigma Aldrich - 556068

Packaging
1 g in glass bottle
250 mg in glass bottle