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

• ChemBase ID: 70683
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12c(cccn1)onc2N
• Canonical SMILES: Nc1noc2c1nccc2
• InChI: InChI=1S/C6H5N3O/c7-6-5-4(10-9-6)2-1-3-8-5/h1-3H,(H2,7,9)
• InChIKey: ZNDOHNLYFBVMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2]oxazolo[4,5-b]pyridin-3-amine
• IUPAC Traditional name: [1,2]oxazolo[4,5-b]pyridin-3-amine
• Synonyms: Isoxazolo[4,5-b]pyridin-3-amine

Database IDs

• CAS Number: 114080-93-2
• MDL Number: MFCD13193314
• PubChem SID: 162036396
• PubChem CID: 13924711

CALCULATED PROPERTIES

• Acid pKa: 14.826261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2903636
• LogD (pH = 7.4): 0.29037836
• Log P: 0.29037857
• Molar Refractivity: 36.3127 cm^3
• Polarizability: 14.075204 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%