6-chloropyrazine-2-carbaldehyde

• ChemBase ID: 288929
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: Clc1nc(C=O)cnc1
• Canonical SMILES: Clc1cncc(n1)C=O
• InChI: InChI=1S/C5H3ClN2O/c6-5-2-7-1-4(3-9)8-5/h1-3H
• InChIKey: NWLIHAPBHUZMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrazine-2-carbaldehyde
• IUPAC Traditional name: 6-chloropyrazine-2-carbaldehyde
• Synonyms: 6-Chloropyrazine-2-carbaldehyde

Database IDs

• CAS Number: 874114-34-8
• MDL Number: MFCD10698568
• PubChem SID: 180674460
• PubChem CID: 11693922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7491682
• LogD (pH = 7.4): 0.7491683
• Log P: 0.7491683
• Molar Refractivity: 33.8091 cm^3
• Polarizability: 12.486346 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%