methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase ID: 261462
• Molecular Formular: C6H8ClNO3
• Molecular Mass: 177.58562
• Monoisotopic Mass: 177.0192708
• SMILES: C1(=NOC(C1)CCl)C(=O)OC
• Canonical SMILES: COC(=O)C1=NOC(C1)CCl
• InChI: InChI=1S/C6H8ClNO3/c1-10-6(9)5-2-4(3-7)11-8-5/h4H,2-3H2,1H3
• InChIKey: CCOQWOGKHSSSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(chloromethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

Database IDs

• MDL Number: MFCD12912888
• PubChem SID: 164317372
• PubChem CID: 45791801

CALCULATED PROPERTIES

• Acid pKa: 19.654139
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4951404
• LogD (pH = 7.4): 1.4951406
• Log P: 1.4951406
• Molar Refractivity: 38.2166 cm^3
• Polarizability: 15.2576885 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%