3-(4-hydroxyphenyl)-2-(pyrazin-2-ylformamido)propanoic acid

• ChemBase ID: 259020
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: C(=O)(NC(C(=O)O)Cc1ccc(cc1)O)c1nccnc1
• Canonical SMILES: OC(=O)C(NC(=O)c1cnccn1)Cc1ccc(cc1)O
• InChI: InChI=1S/C14H13N3O4/c18-10-3-1-9(2-4-10)7-11(14(20)21)17-13(19)12-8-15-5-6-16-12/h1-6,8,11,18H,7H2,(H,17,19)(H,20,21)
• InChIKey: QEIPCTNYHNAOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-(pyrazin-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-(pyrazin-2-ylformamido)propanoic acid
• Synonyms: 3-(4-hydroxyphenyl)-2-(pyrazin-2-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD09047954
• PubChem SID: 164314930
• PubChem CID: 16775520

CALCULATED PROPERTIES

• Acid pKa: 3.0046983
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0609224
• LogD (pH = 7.4): -3.0798569
• Log P: 0.39757624
• Molar Refractivity: 72.5257 cm^3
• Polarizability: 27.699375 Å^3
• Polar Surface Area: 112.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%