pyrazine-2-carbonyl chloride hydrochloride

• ChemBase ID: 16878
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(cnccn1)C(=O)Cl.Cl
• Canonical SMILES: ClC(=O)c1cnccn1.Cl
• InChI: InChI=1S/C5H3ClN2O.ClH/c6-5(9)4-3-7-1-2-8-4;/h1-3H;1H
• InChIKey: ZOFWDSYSIJNFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2-carbonyl chloride hydrochloride
• IUPAC Traditional name: pyrazine-2-carbonyl chloride hydrochloride
• Synonyms: Pyrazine-2-carbonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD09997044
• PubChem SID: 160980185
• PubChem CID: 3019904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.114663675
• LogD (pH = 7.4): 0.11466384
• Log P: 0.11466384
• Molar Refractivity: 32.4869 cm^3
• Polarizability: 12.400386 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false