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

• ChemBase ID: 264459
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: c1(C(=O)N2CCOCC2)c(non1)N
• Canonical SMILES: O=C(c1nonc1N)N1CCOCC1
• InChI: InChI=1S/C7H10N4O3/c8-6-5(9-14-10-6)7(12)11-1-3-13-4-2-11/h1-4H2,(H2,8,10)
• InChIKey: LHPKLYSEDDBERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(morpholin-4-ylcarbonyl)-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD00465017
• PubChem SID: 164320369
• PubChem CID: 551072

CALCULATED PROPERTIES

• Acid pKa: 13.336984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.557035
• LogD (pH = 7.4): -0.5570355
• Log P: -0.557035
• Molar Refractivity: 49.0168 cm^3
• Polarizability: 17.005623 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.58

Product Information

• Purity: 95%