methyl 3-(3-chloro-1,2-oxazol-5-yl)propanoate

• ChemBase ID: 34406
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: n1c(cc(o1)CCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCc1cc(no1)Cl
• InChI: InChI=1S/C7H8ClNO3/c1-11-7(10)3-2-5-4-6(8)9-12-5/h4H,2-3H2,1H3
• InChIKey: KHVNKFJAMQCOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-chloro-1,2-oxazol-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(3-chloro-1,2-oxazol-5-yl)propanoate
• Synonyms: Methyl 3-(3-chloroisoxazol-5-yl)propanoate

Database IDs

• MDL Number: MFCD08741846
• PubChem SID: 160997713
• PubChem CID: 13395800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1543177
• LogD (pH = 7.4): 1.1543177
• Log P: 1.1543177
• Molar Refractivity: 44.0753 cm^3
• Polarizability: 16.574955 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false