3-chloropyrazine-2-carbaldehyde

• ChemBase ID: 265929
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: c1(c(nccn1)Cl)C=O
• Canonical SMILES: O=Cc1nccnc1Cl
• InChI: InChI=1S/C5H3ClN2O/c6-5-4(3-9)7-1-2-8-5/h1-3H
• InChIKey: QRVSQUNWTBLLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-chloropyrazine-2-carbaldehyde
• Synonyms: 3-chloropyrazine-2-carbaldehyde; 3-CHLORO-PYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 121246-96-6
• MDL Number: MFCD07371660
• PubChem SID: 164321839
• PubChem CID: 17962962

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: 12.496923 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%; 95+%; 98%