4-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 12467
• Molecular Formular: C8H13N5O2
• Molecular Mass: 211.22112
• Monoisotopic Mass: 211.10692468
• SMILES: c1(c(non1)C(=O)N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nonc1N
• InChI: InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)
• InChIKey: KQKPEPOSSQPUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazol-3-amine
• Synonyms: (4-Amino-furazan-3-yl)-(4-methyl-piperazin-1-yl)-methanone

Database IDs

• CAS Number: 300836-25-3
• MDL Number: MFCD00640783
• PubChem SID: 160975774
• PubChem CID: 673953

CALCULATED PROPERTIES

• Acid pKa: 13.337013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3968475
• LogD (pH = 7.4): -0.5283892
• Log P: -0.491415
• Molar Refractivity: 55.9924 cm^3
• Polarizability: 19.569544 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false