[1,2]oxazolo[4,5-b]pyrazin-3-amine

• ChemBase ID: 67048
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: c12c(nccn1)onc2N
• Canonical SMILES: Nc1noc2c1nccn2
• InChI: InChI=1S/C5H4N4O/c6-4-3-5(10-9-4)8-2-1-7-3/h1-2H,(H2,6,9)
• InChIKey: WKOSBXIJGCIJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2]oxazolo[4,5-b]pyrazin-3-amine
• IUPAC Traditional name: [1,2]oxazolo[4,5-b]pyrazin-3-amine
• Synonyms: isoxazolo[4,5-b]pyrazin-3-amine; 3-Aminoisoxazolo[4,5-b]pyrazine

Database IDs

• CAS Number: 81411-79-2
• MDL Number: MFCD09999209
• PubChem SID: 162032784
• PubChem CID: 12913760

CALCULATED PROPERTIES

• Acid pKa: 14.235841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5598342
• LogD (pH = 7.4): -0.5598319
• Log P: -0.5598318
• Molar Refractivity: 34.1084 cm^3
• Polarizability: 12.5890465 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%