2-(methylsulfanyl)-[1,3]oxazolo[4,5-c]pyridine

• ChemBase ID: 272606
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(oc2c1cncc2)SC
• Canonical SMILES: CSc1nc2c(o1)ccnc2
• InChI: InChI=1S/C7H6N2OS/c1-11-7-9-5-4-8-3-2-6(5)10-7/h2-4H,1H3
• InChIKey: NARDLOOJGQUXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-[1,3]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-[1,3]oxazolo[4,5-c]pyridine
• Synonyms: 2-(methylsulfanyl)-[1,3]oxazolo[4,5-c]pyridine; 2-(Methylthio)oxazolo[5,4-c]pyridine; 2-(甲硫基)恶唑[5,4-c]吡啶

Database IDs

• CAS Number: 169205-96-3
• MDL Number: MFCD08447111; MFCD12024840
• PubChem SID: 164328516
• PubChem CID: 10012272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4146407
• LogD (pH = 7.4): 1.4146599
• Log P: 1.4146601
• Molar Refractivity: 42.7984 cm^3
• Polarizability: 17.854624 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C; 85 - 87°C
• Hydrophobicity(logP): 1.509

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%