(4E)-4-[(2-aminopyridin-3-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36555
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: C\1(=C\c2c(nccc2)N)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccnc1N
• InChI: InChI=1S/C10H8ClN3O2/c11-5-8-7(10(15)16-14-8)4-6-2-1-3-13-9(6)12/h1-4H,5H2,(H2,12,13)/b7-4+
• InChIKey: GKIHUGQQEYFNOJ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(2-aminopyridin-3-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(2-aminopyridin-3-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one
• Synonyms: (4E)-4-[(2-Aminopyridin-3-yl)methylene]-3-(chloromethyl)isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027832
• PubChem SID: 160999862
• PubChem CID: 25220240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7829045
• LogD (pH = 7.4): 1.6919874
• Log P: 1.7472097
• Molar Refractivity: 60.625 cm^3
• Polarizability: 22.276896 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false