3-amino-5-chloropyrazine-2-carboxylic acid

• ChemBase ID: 801794
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1(c(ncc(n1)Cl)C(=O)O)N
• Canonical SMILES: Nc1nc(Cl)cnc1C(=O)O
• InChI: InChI=1S/C5H4ClN3O2/c6-2-1-8-3(5(10)11)4(7)9-2/h1H,(H2,7,9)(H,10,11)
• InChIKey: QSLXZTVOEMVHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5-chloropyrazine-2-carboxylic acid
• Synonyms: 3-AMINO-5-CHLOROPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.01228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6766495
• LogD (pH = 7.4): -2.330921
• Log P: 0.8210876
• Molar Refractivity: 39.5084 cm^3
• Polarizability: 14.204653 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%