1-(4-amino-1,2,5-oxadiazol-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 28175
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: c1(c(non1)N)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nonc1N
• InChI: InChI=1S/C8H12N4O3/c9-6-7(11-15-10-6)12-3-1-5(2-4-12)8(13)14/h5H,1-4H2,(H2,9,10)(H,13,14)
• InChIKey: RVSSGTNKDAFAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03017896
• PubChem SID: 160991482
• PubChem CID: 602869

CALCULATED PROPERTIES

• Acid pKa: 3.9682927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4367152
• LogD (pH = 7.4): -3.073741
• Log P: 0.10323471
• Molar Refractivity: 54.5665 cm^3
• Polarizability: 18.75934 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false