(2E)-3-(pyrazin-2-yl)prop-2-enoic acid

• ChemBase ID: 259894
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: C(=O)(/C=C/c1nccnc1)O
• Canonical SMILES: OC(=O)/C=C/c1cnccn1
• InChI: InChI=1S/C7H6N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h1-5H,(H,10,11)/b2-1+
• InChIKey: FQBJLSSHYOOFSG-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyrazin-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(pyrazin-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(pyrazin-2-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD12197060
• PubChem SID: 164315804
• PubChem CID: 5383959

CALCULATED PROPERTIES

• Acid pKa: 3.2360418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3140335
• LogD (pH = 7.4): -3.5054817
• Log P: -0.06559749
• Molar Refractivity: 38.299 cm^3
• Polarizability: 14.446885 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%