3-(pyrazin-2-ylformamido)propanoic acid

• ChemBase ID: 262801
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: c1(C(=O)NCCC(=O)O)nccnc1
• Canonical SMILES: OC(=O)CCNC(=O)c1cnccn1
• InChI: InChI=1S/C8H9N3O3/c12-7(13)1-2-11-8(14)6-5-9-3-4-10-6/h3-5H,1-2H2,(H,11,14)(H,12,13)
• InChIKey: KLAJDQUTWPPIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045064
• PubChem SID: 164318711
• PubChem CID: 4182709

CALCULATED PROPERTIES

• Acid pKa: 3.254951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5125916
• LogD (pH = 7.4): -4.722224
• Log P: -1.2869363
• Molar Refractivity: 46.1313 cm^3
• Polarizability: 17.568424 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -0.464

Product Information

• Purity: 95%