N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propanimidamide

• ChemBase ID: 239975
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: C(=O)(C/C(=N/O)/N)N1CCCC1
• Canonical SMILES: O/N=C(/CC(=O)N1CCCC1)\N
• InChI: InChI=1S/C7H13N3O2/c8-6(9-12)5-7(11)10-3-1-2-4-10/h12H,1-5H2,(H2,8,9)
• InChIKey: ISUFAXRPGSQHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propanimidamide
• IUPAC Traditional name: N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propanimidamide
• Synonyms: N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propanimidamide

Database IDs

• MDL Number: MFCD00119048
• PubChem SID: 164295885
• PubChem CID: 9583352

CALCULATED PROPERTIES

• Acid pKa: 10.4279585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0466646
• LogD (pH = 7.4): -1.0259285
• Log P: -1.0252064
• Molar Refractivity: 43.9104 cm^3
• Polarizability: 16.729889 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.648

Product Information

• Purity: 95%