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

• ChemBase ID: 123102
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: c1(C(=O)N2CCCC2)c(non1)N
• Canonical SMILES: O=C(c1nonc1N)N1CCCC1
• InChI: InChI=1S/C7H10N4O2/c8-6-5(9-13-10-6)7(12)11-3-1-2-4-11/h1-4H2,(H2,8,10)
• InChIKey: RTXGOCLAZZICQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(pyrrolidin-1-ylcarbonyl)-1,2,5-oxadiazol-3-amine; (4-amino-1,2,5-oxadiazol-3-yl)(pyrrolidin-1-yl)methanone

Database IDs

• MDL Number: MFCD00456445
• PubChem SID: 162217455
• PubChem CID: 673949

CALCULATED PROPERTIES

• Acid pKa: 13.33705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06726287
• LogD (pH = 7.4): 0.06726242
• Log P: 0.06726289
• Molar Refractivity: 47.4833 cm^3
• Polarizability: 16.231667 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%