3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

• ChemBase ID: 242417
• Molecular Formular: C9H9ClN2O3S
• Molecular Mass: 260.69736
• Monoisotopic Mass: 260.00224084
• SMILES: S(=O)(=O)(c1cc2c(noc2nc1)C(C)C)Cl
• Canonical SMILES: CC(c1noc2c1cc(cn2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H9ClN2O3S/c1-5(2)8-7-3-6(16(10,13)14)4-11-9(7)15-12-8/h3-5H,1-2H3
• InChIKey: HMLKEMDNMLJLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• IUPAC Traditional name: 3-isopropyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride
• Synonyms: 3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578491
• PubChem SID: 164298327
• PubChem CID: 71757014

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8276527
• LogD (pH = 7.4): 1.827654
• Log P: 1.827654
• Molar Refractivity: 59.6105 cm^3
• Polarizability: 23.878675 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%