3-bromoimidazo[1,2-a]pyridine

• ChemBase ID: 22357
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n12c(ncc1Br)cccc2
• Canonical SMILES: Brc1cnc2n1cccc2
• InChI: InChI=1S/C7H5BrN2/c8-6-5-9-7-3-1-2-4-10(6)7/h1-5H
• InChIKey: APYSHMNJHJRIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine
• Synonyms: 3-Bromoimidazo[1,2-a]pyridine; 3-Bromopyrimidazole; 3-Bromoimidazo[1,2-a]pyridine; 3-溴咪唑[1,2-α]吡啶; 3-溴咪唑并[1,2-a]吡啶

Database IDs

• CAS Number: 4926-47-0
• MDL Number: MFCD00014556
• PubChem SID: 160985664
• PubChem CID: 327951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9667465
• LogD (pH = 7.4): 1.2237911
• Log P: 1.2286575
• Molar Refractivity: 43.3412 cm^3
• Polarizability: 16.1679 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C; 91-93°C; 91-94°C; 96 - 98 °C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 721050

Packaging
1 g in glass bottle