2-(propan-2-yl)pyrazine

• ChemBase ID: 295305
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: CC(C)c1cnccn1
• Canonical SMILES: CC(c1nccnc1)C
• InChI: InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
• InChIKey: GIMBKDZNMKTZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrazine
• IUPAC Traditional name: 2-isopropylpyrazine
• Synonyms: 2-Isopropylpyrazine; 2-异丙基吡嗪

Database IDs

• CAS Number: 29460-90-0
• EC Number: 249-646-7
• MDL Number: MFCD00060871
• PubChem SID: 180680836
• PubChem CID: 34590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9127759
• LogD (pH = 7.4): 0.91279304
• Log P: 0.9127933
• Molar Refractivity: 35.5371 cm^3
• Polarizability: 13.981416 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是