3-carbamoylpyrazine-2-carboxylic acid

• ChemBase ID: 114898
• Molecular Formular: C6H5N3O3
• Molecular Mass: 167.1222
• Monoisotopic Mass: 167.03309104
• SMILES: c1(c(C(=O)O)nccn1)C(=O)N
• Canonical SMILES: OC(=O)c1nccnc1C(=O)N
• InChI: InChI=1S/C6H5N3O3/c7-5(10)3-4(6(11)12)9-2-1-8-3/h1-2H,(H2,7,10)(H,11,12)
• InChIKey: VIBWYIDVHOAVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-carbamoylpyrazine-2-carboxylic acid
• Synonyms: 4,7,7-Trimethyl-3-oxo-bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD00191679
• PubChem SID: 162099784
• PubChem CID: 556798

CALCULATED PROPERTIES

• Acid pKa: 3.7453616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9373217
• LogD (pH = 7.4): -4.4687185
• Log P: -1.1821752
• Molar Refractivity: 37.3348 cm^3
• Polarizability: 13.94252 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.82247

Product Information

• Purity: 95+%