1-chloro-7-nitropyrrolo[1,2-a]pyrazine

• ChemBase ID: 64676
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(cc2n(c1)ccnc2Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C7H4ClN3O2/c8-7-6-3-5(11(12)13)4-10(6)2-1-9-7/h1-4H
• InChIKey: OTWHUHVUMPHTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-7-nitropyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-chloro-7-nitropyrrolo[1,2-a]pyrazine
• Synonyms: 1-Chloro-7-nitropyrrolo[1,2-a]pyrazine; 1-Chloro-7-nitro-1H-pyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 1053656-45-3
• MDL Number: MFCD09839784
• PubChem SID: 162030415
• PubChem CID: 37819043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1562934
• LogD (pH = 7.4): 1.1562934
• Log P: 1.1562934
• Molar Refractivity: 48.1704 cm^3
• Polarizability: 17.87007 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%