2-(chloromethyl)-[1,3]oxazolo[4,5-b]pyridine

• ChemBase ID: 42720
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1c2c(oc1CCl)cccn2
• Canonical SMILES: ClCc1nc2c(o1)cccn2
• InChI: InChI=1S/C7H5ClN2O/c8-4-6-10-7-5(11-6)2-1-3-9-7/h1-3H,4H2
• InChIKey: MUBURDYXGKXMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-[1,3]oxazolo[4,5-b]pyridine
• IUPAC Traditional name: 2-(chloromethyl)-[1,3]oxazolo[4,5-b]pyridine
• Synonyms: 2-(Chloromethyl)[1,3]oxazolo[4,5-b]pyridine 95%; 2-(Chloromethyl)[1,3]oxazolo[4,5-b]pyridine

Database IDs

• CAS Number: 110704-34-2
• MDL Number: MFCD06659615
• PubChem SID: 162047483
• PubChem CID: 2764569

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0876058
• LogD (pH = 7.4): 1.0876061
• Log P: 1.0876061
• Molar Refractivity: 41.3329 cm^3
• Polarizability: 15.972896 Å^3
• Polar Surface Area: 38.92 Å^2

PROPERTIES

Physical Property

• Melting Point: 113 - 116 °C; 113-116°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%