3-(2,2-dimethylpropanamido)pyrazine-2-carboxylic acid

• ChemBase ID: 284327
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1(c(C(=O)O)nccn1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1nccnc1C(=O)O
• InChI: InChI=1S/C10H13N3O3/c1-10(2,3)9(16)13-7-6(8(14)15)11-4-5-12-7/h4-5H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: WSUOGFUQNXALMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)pyrazine-2-carboxylic acid
• Synonyms: 3-(2,2-dimethylpropanamido)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18304374
• PubChem SID: 180669858
• PubChem CID: 54595954

CALCULATED PROPERTIES

• Acid pKa: 3.4358535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19135088
• LogD (pH = 7.4): -1.5308794
• Log P: 1.8630385
• Molar Refractivity: 57.5073 cm^3
• Polarizability: 21.376879 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%