2-amino-2-(pyrazin-2-yl)acetic acid

• ChemBase ID: 24842
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: C(C(=O)O)(c1nccnc1)N
• Canonical SMILES: NC(c1cnccn1)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c7-5(6(10)11)4-3-8-1-2-9-4/h1-3,5H,7H2,(H,10,11)
• InChIKey: WNZALDQQHVVLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(pyrazin-2-yl)acetic acid
• IUPAC Traditional name: amino(pyrazin-2-yl)acetic acid
• Synonyms: Amino(pyrazin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD05225562
• PubChem SID: 160988149
• PubChem CID: 4534163

CALCULATED PROPERTIES

• Acid pKa: 0.95859766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.524546
• LogD (pH = 7.4): -3.6947043
• Log P: -3.5222101
• Molar Refractivity: 35.6755 cm^3
• Polarizability: 14.327135 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%