1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 66869
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c12C(NCCn1ccc2)C
• Canonical SMILES: CC1NCCn2c1ccc2
• InChI: InChI=1S/C8H12N2/c1-7-8-3-2-5-10(8)6-4-9-7/h2-3,5,7,9H,4,6H2,1H3
• InChIKey: JPXCPEMQVOKKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine; 1,2,3,4-Tetrahydro-1-methylpyrrolo[1,2-a]pyrazine; 1-Methyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 73627-18-6
• MDL Number: MFCD00296984
• PubChem SID: 162032605
• PubChem CID: 3310247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7162527
• LogD (pH = 7.4): -0.011129513
• Log P: 1.000206
• Molar Refractivity: 41.2888 cm^3
• Polarizability: 16.123169 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%