4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

• ChemBase ID: 37015
• Molecular Formular: C5H4ClN5O2
• Molecular Mass: 201.57056
• Monoisotopic Mass: 201.00535207
• SMILES: o1c(nc(n1)c1c(non1)N)CCl
• Canonical SMILES: ClCc1onc(n1)c1nonc1N
• InChI: InChI=1S/C5H4ClN5O2/c6-1-2-8-5(11-12-2)3-4(7)10-13-9-3/h1H2,(H2,7,10)
• InChIKey: XRPDCSUQZLEUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine
• Synonyms: 4-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD01459277
• PubChem SID: 161000322
• PubChem CID: 1270616

CALCULATED PROPERTIES

• Acid pKa: 13.466355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9133808
• LogD (pH = 7.4): 0.91338044
• Log P: 0.9133808
• Molar Refractivity: 56.2916 cm^3
• Polarizability: 16.000708 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false