5-(dimethylamino)pyrazine-2-carboxylic acid

• ChemBase ID: 245784
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(ncc(nc1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncc(nc1)C(=O)O)C
• InChI: InChI=1S/C7H9N3O2/c1-10(2)6-4-8-5(3-9-6)7(11)12/h3-4H,1-2H3,(H,11,12)
• InChIKey: QJHKHNOXWWAERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(dimethylamino)pyrazine-2-carboxylic acid
• Synonyms: 5-(dimethylamino)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD20284516
• PubChem SID: 164301694
• PubChem CID: 64273735

CALCULATED PROPERTIES

• Acid pKa: 3.756892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4620687
• LogD (pH = 7.4): -2.9987264
• Log P: 0.2838356
• Molar Refractivity: 43.3705 cm^3
• Polarizability: 15.775201 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%