3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

• ChemBase ID: 242419
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: S(=O)(=O)(c1cc2c(onc2CC)nc1)Cl
• Canonical SMILES: CCc1noc2c1cc(cn2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O3S/c1-2-7-6-3-5(15(9,12)13)4-10-8(6)14-11-7/h3-4H,2H2,1H3
• InChIKey: MKTIKWLANFECEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• IUPAC Traditional name: 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• Synonyms: 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578493
• PubChem SID: 164298329
• PubChem CID: 71757016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.284666
• LogD (pH = 7.4): 1.2846677
• Log P: 1.2846677
• Molar Refractivity: 55.036 cm^3
• Polarizability: 22.06085 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.514

Product Information

• Purity: 95%