6-chloro-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one

• ChemBase ID: 288134
• Molecular Formular: C6H3ClN2O2
• Molecular Mass: 170.55322
• Monoisotopic Mass: 169.98830503
• SMILES: O=c1oc2cc(Cl)cnc2[nH]1
• Canonical SMILES: Clc1cc2oc(=O)[nH]c2nc1
• InChI: InChI=1S/C6H3ClN2O2/c7-3-1-4-5(8-2-3)9-6(10)11-4/h1-2H,(H,8,9,10)
• InChIKey: ZWGWZXKNFDGBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 6-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
• Synonyms: 6-Chlorooxazolo[4,5-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 35570-68-4
• MDL Number: MFCD14706178
• PubChem SID: 180673665
• PubChem CID: 13614459

CALCULATED PROPERTIES

• Acid pKa: 9.879069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3124328
• LogD (pH = 7.4): 1.3110893
• Log P: 1.3124564
• Molar Refractivity: 39.2256 cm^3
• Polarizability: 14.4622345 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%