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

• ChemBase ID: 242418
• Molecular Formular: C9H7ClN2O3S
• Molecular Mass: 258.68148
• Monoisotopic Mass: 257.98659077
• SMILES: S(=O)(=O)(c1cc2c(noc2nc1)C1CC1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnc2c(c1)c(no2)C1CC1
• InChI: InChI=1S/C9H7ClN2O3S/c10-16(13,14)6-3-7-8(5-1-2-5)12-15-9(7)11-4-6/h3-5H,1-2H2
• InChIKey: UOJGNCVZXPULDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578492
• PubChem SID: 164298328
• PubChem CID: 71757015

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.363927
• LogD (pH = 7.4): 1.3639281
• Log P: 1.3639282
• Molar Refractivity: 57.8083 cm^3
• Polarizability: 23.175888 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.599

Product Information

• Purity: 95%