3-(3-chloro-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 71575
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1c(cc(o1)CCC(=O)N)Cl
• Canonical SMILES: NC(=O)CCc1cc(no1)Cl
• InChI: InChI=1S/C6H7ClN2O2/c7-5-3-4(11-9-5)1-2-6(8)10/h3H,1-2H2,(H2,8,10)
• InChIKey: GWNCFXTWACWKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)propanamide
• Synonyms: 3-(3-Chloroisoxazol-5-yl)propanamide

Database IDs

• PubChem SID: 162103719
• PubChem CID: 56723819

CALCULATED PROPERTIES

• Acid pKa: 13.9528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20148098
• LogD (pH = 7.4): 0.20148118
• Log P: 0.20148107
• Molar Refractivity: 41.1284 cm^3
• Polarizability: 15.167708 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT