(E)-N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propimidamide

• ChemBase ID: 297536
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: C1CCN(C1)C(=O)C/C(=N\O)/N
• 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: (E)-N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-3-oxo-3-(pyrrolidin-1-yl)propimidamide
• Synonyms: N-Hydroxy-3-oxo-3-(1-pyrrolidinyl)propionamidine; 3-Oxo-3-(1-pyrrolidinyl)propionamidoxime; N-羟基-3-氧-3-吡咯啉-2-基丙脒

Database IDs

• MDL Number: MFCD00119048
• PubChem SID: 180683067
• PubChem CID: 5713550

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A