2-chloro-N-{[1,2]oxazolo[5,4-b]pyridin-3-yl}acetamide

• ChemBase ID: 115437
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1(noc2c1cccn2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1noc2c1cccn2
• InChI: InChI=1S/C8H6ClN3O2/c9-4-6(13)11-7-5-2-1-3-10-8(5)14-12-7/h1-3H,4H2,(H,11,12,13)
• InChIKey: QIAQSOOPCGMYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1,2]oxazolo[5,4-b]pyridin-3-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[1,2]oxazolo[5,4-b]pyridin-3-yl}acetamide
• Synonyms: 2-chloro-N-isoxazolo[5,4-b]pyridin-3-ylacetamide

Database IDs

• MDL Number: MFCD11986530
• PubChem SID: 162100782
• PubChem CID: 10443143

CALCULATED PROPERTIES

• Acid pKa: 10.811809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8759684
• LogD (pH = 7.4): 0.87581056
• Log P: 0.8759704
• Molar Refractivity: 51.5531 cm^3
• Polarizability: 19.098717 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.932

Product Information

• Purity: 95+%