1-chloropyrrolo[1,2-a]pyrazine

• ChemBase ID: 64932
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1ccn2c(c1Cl)ccc2
• Canonical SMILES: Clc1nccn2c1ccc2
• InChI: InChI=1S/C7H5ClN2/c8-7-6-2-1-4-10(6)5-3-9-7/h1-5H
• InChIKey: UECDOWHLPZJHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-chloropyrrolo[1,2-a]pyrazine
• Synonyms: 1-Chloro-1H-pyrrolo[1,2-a]pyrazine; 1-Chloropyrrolo[1,2-a]pyrazine

Database IDs

• CAS Number: 136927-64-5
• MDL Number: MFCD12400782
• PubChem SID: 162030671
• PubChem CID: 15662089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2163092
• LogD (pH = 7.4): 1.2163092
• Log P: 1.2163092
• Molar Refractivity: 41.8499 cm^3
• Polarizability: 15.90198 Å^3
• Polar Surface Area: 17.3 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+%