2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine hydrochloride

• ChemBase ID: 29937
• Molecular Formular: C7H9ClF3N3
• Molecular Mass: 227.6146696
• Monoisotopic Mass: 227.04370964
• SMILES: c12CNCCn1cc(n2)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cn2c(n1)CNCC2)(F)F.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c8-7(9,10)5-4-13-2-1-11-3-6(13)12-5;/h4,11H,1-3H2;1H
• InChIKey: WQJNJYFZTOYWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine hydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine hydrochloride
• Synonyms: 2-(Trifluoromethyl)-5,6,7,8-tetrahydroimidazo-[1,2-a]pyrazine hydrochloride; 2-Trifluoromethyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine hydrochloride

Database IDs

• CAS Number: 126069-70-3; 911064-58-9
• MDL Number: MFCD09999262
• PubChem SID: 160993244
• PubChem CID: 44118283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59028214
• LogD (pH = 7.4): 0.687444
• Log P: 0.802141
• Molar Refractivity: 40.1172 cm^3
• Polarizability: 14.708671 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C dec.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%