3-bromoimidazo[1,2-a]pyrazine

• ChemBase ID: 67160
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12cnccn1c(cn2)Br
• Canonical SMILES: Brc1cnc2n1ccnc2
• InChI: InChI=1S/C6H4BrN3/c7-5-3-9-6-4-8-1-2-10(5)6/h1-4H
• InChIKey: OZNGJOXLTIENCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyrazine
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyrazine
• Synonyms: 3-Bromoimidazo[1,2-a]pyrazine; 3-Bromoimidazo[1,2-a]pyrazine; 3-溴咪唑并[1,2-a]吡嗪

Database IDs

• CAS Number: 57948-41-1
• MDL Number: MFCD06245372
• PubChem SID: 162032896
• PubChem CID: 2771671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.010647451
• LogD (pH = 7.4): 0.010980863
• Log P: 0.010985116
• Molar Refractivity: 41.1843 cm^3
• Polarizability: 15.377995 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196 °C; 191-196°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C6H4BrN3

DETAILS

Sigma Aldrich - 685798

Packaging
250 mg in glass bottle