2-chloro-5H-pyrrolo[2,3-b]pyrazine

• ChemBase ID: 63395
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c12[nH]ccc1nc(Cl)cn2
• Canonical SMILES: Clc1cnc2c(n1)cc[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-5-3-9-6-4(10-5)1-2-8-6/h1-3H,(H,8,9)
• InChIKey: RORAIVYFQFAIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H-pyrrolo[2,3-b]pyrazine
• IUPAC Traditional name: 2-chloro-5H-pyrrolo[2,3-b]pyrazine
• Synonyms: 2-Chloro-5H-pyrrolo[2,3-b]pyrazine

Database IDs

• CAS Number: 889447-19-2
• MDL Number: MFCD11518976
• PubChem SID: 162029134
• PubChem CID: 45789638

CALCULATED PROPERTIES

• Acid pKa: 13.941678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.21389
• LogD (pH = 7.4): 1.2141932
• Log P: 1.2141972
• Molar Refractivity: 38.2774 cm^3
• Polarizability: 15.038422 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%