3,5-dichloropyrazine-2-carboxylic acid

• ChemBase ID: 88152
• Molecular Formular: C5H2Cl2N2O2
• Molecular Mass: 192.98758
• Monoisotopic Mass: 191.94933267
• SMILES: n1c(c(nc(c1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(nc1Cl)Cl
• InChI: InChI=1S/C5H2Cl2N2O2/c6-2-1-8-3(5(10)11)4(7)9-2/h1H,(H,10,11)
• InChIKey: QRFOSHOPPFYNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3,5-dichloropyrazine-2-carboxylic acid
• Synonyms: 2-Carboxy-3,5-dichloropyrazine; 3,5-Dichloropyrazine-2-carboxylic acid

Database IDs

• CAS Number: 312736-49-5
• MDL Number: MFCD09909819
• PubChem SID: 162075181
• PubChem CID: 22665536

CALCULATED PROPERTIES

• Acid pKa: 3.1374912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.106134
• LogD (pH = 7.4): -2.2260497
• Log P: 1.2297779
• Molar Refractivity: 40.3606 cm^3
• Polarizability: 15.107356 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%; 98%