imidazo[1,2-a]pyrazine

• ChemBase ID: 67594
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c12cnccn1ccn2
• Canonical SMILES: n1ccn2c(c1)ncc2
• InChI: InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H
• InChIKey: MBVAHHOKMIRXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyrazine
• IUPAC Traditional name: imidazo[1,2-a]pyrazine
• Synonyms: Imidazo[1,2-a]pyrazine; Imidazo[1,2-a]pyrazine; 咪唑并[1,2-a]吡嗪

Database IDs

• CAS Number: 274-79-3
• MDL Number: MFCD06245371
• PubChem SID: 162033329
• PubChem CID: 2771670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46245107
• LogD (pH = 7.4): -0.4581778
• Log P: -0.458123
• Molar Refractivity: 33.7795 cm^3
• Polarizability: 12.399143 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C; 90-94°C
• Hydrophobicity(logP): 0.297

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

Sigma Aldrich - 685771

Packaging
250 mg in glass bottle