6-chloropyrazine-2-carboxylic acid

• ChemBase ID: 53416
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(nc(Cl)cnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(n1)Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
• InChIKey: KGGYMBKTQCLOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-chloropyrazine-2-carboxylic acid
• Synonyms: 6-Chloropyrazine-2-carboxylic acid; 6-chloro-2-pyrazinecarboxylic acid; 2-Carboxy-6-chloropyrazine

Database IDs

• CAS Number: 23688-89-3
• MDL Number: MFCD00837871
• PubChem SID: 162058179
• PubChem CID: 14500875

CALCULATED PROPERTIES

• Acid pKa: 3.378677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7024031
• LogD (pH = 7.4): -3.0026534
• Log P: 0.40555605
• Molar Refractivity: 34.4945 cm^3
• Polarizability: 13.023553 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.829

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%