4-chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine

• ChemBase ID: 243802
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: C1(=NCCO1)c1cc(ccn1)Cl
• Canonical SMILES: Clc1ccnc(c1)C1=NCCO1
• InChI: InChI=1S/C8H7ClN2O/c9-6-1-2-10-7(5-6)8-11-3-4-12-8/h1-2,5H,3-4H2
• InChIKey: ZAGMUJWPLBFVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine
• IUPAC Traditional name: 4-chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine
• Synonyms: 4-chloro-2-(4,5-dihydro-1,3-oxazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD22628379
• PubChem SID: 164299712
• PubChem CID: 71757350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5789092
• LogD (pH = 7.4): 1.5806688
• Log P: 1.5806913
• Molar Refractivity: 45.6129 cm^3
• Polarizability: 17.546598 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%