3-(pyrazin-2-yl)propanoic acid

• ChemBase ID: 306712
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(CCc1nccnc1)O
• Canonical SMILES: OC(=O)CCc1cnccn1
• InChI: InChI=1S/C7H8N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h3-5H,1-2H2,(H,10,11)
• InChIKey: CLZBRIBNISBKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(pyrazin-2-yl)propanoic acid
• Synonyms: 3-pyrazin-2-ylpropanoic acid

Database IDs

• CAS Number: 6705-34-6
• MDL Number: MFCD09054674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6097975
• LogD (pH = 7.4): -3.9130394
• Log P: -0.5058661
• Molar Refractivity: 37.229 cm^3
• Polarizability: 14.624104 Å^3
• Polar Surface Area: 63.08 Å^2