3,5-dimethylpyrazine-2-carboxylic acid

• ChemBase ID: 289133
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Cc1nc(C)c(nc1)C(=O)O
• Canonical SMILES: Cc1nc(C)cnc1C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-4-3-8-6(7(10)11)5(2)9-4/h3H,1-2H3,(H,10,11)
• InChIKey: QBTHZBYYZUTCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylpyrazine-2-carboxylic acid
• Synonyms: 3,5-Dimethylpyrazine-2-carboxylic acid

Database IDs

• CAS Number: 946493-27-2
• MDL Number: MFCD18070837
• PubChem SID: 180674664
• PubChem CID: 53430784

CALCULATED PROPERTIES

• Acid pKa: 3.4777186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.200478
• LogD (pH = 7.4): -3.5469592
• Log P: -0.15592547
• Molar Refractivity: 37.8114 cm^3
• Polarizability: 14.467096 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%