6-(diethylamino)pyrazine-2-carboxylic acid

• ChemBase ID: 50478
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1c(C(=O)O)cncc1N(CC)CC
• Canonical SMILES: CCN(c1cncc(n1)C(=O)O)CC
• InChI: InChI=1S/C9H13N3O2/c1-3-12(4-2)8-6-10-5-7(11-8)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
• InChIKey: YMPWXIJOWVANIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(diethylamino)pyrazine-2-carboxylic acid
• Synonyms: 6-(Diethylamino)-2-pyrazinecarboxylic acid

Database IDs

• MDL Number: MFCD05721823
• PubChem SID: 162055241
• PubChem CID: 1282532

CALCULATED PROPERTIES

• Acid pKa: 4.1785526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35243326
• LogD (pH = 7.4): -2.0577908
• Log P: 0.9974515
• Molar Refractivity: 52.8677 cm^3
• Polarizability: 19.425571 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false