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

• ChemBase ID: 37153
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n1c(c2c(o1)nccc2)N
• Canonical SMILES: Nc1noc2c1cccn2
• InChI: InChI=1S/C6H5N3O/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H2,7,9)
• InChIKey: NIHLEQFZWNKMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92914-74-4
• MDL Number: MFCD04117798
• PubChem SID: 161000460
• PubChem CID: 2763697

CALCULATED PROPERTIES

• Acid pKa: 16.133919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27197278
• LogD (pH = 7.4): 0.2719901
• Log P: 0.2719903
• Molar Refractivity: 36.6373 cm^3
• Polarizability: 13.421039 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214 °C
• Partition Coefficient: 0.541
• Hydrophobicity(logP): 0.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%
• Empirical Formula (Hill Notation): C6H5N3O

DETAILS

Sigma Aldrich - CBR00108

Other Notes
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Legal Information
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