N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)acetamide

• ChemBase ID: 274303
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: C(=O)(C/C(=N/O)/N)NC1CCCC1
• Canonical SMILES: O/N=C(/CC(=O)NC1CCCC1)\N
• InChI: InChI=1S/C8H15N3O2/c9-7(11-13)5-8(12)10-6-3-1-2-4-6/h6,13H,1-5H2,(H2,9,11)(H,10,12)
• InChIKey: LTTYGOARUOOFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)acetamide
• IUPAC Traditional name: N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)acetamide
• Synonyms: N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)acetamide

Database IDs

• MDL Number: MFCD09043942
• PubChem SID: 164330213
• PubChem CID: 16771638

CALCULATED PROPERTIES

• Acid pKa: 10.498304
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.32167548
• LogD (pH = 7.4): -0.3006382
• Log P: -0.2999781
• Molar Refractivity: 47.8859 cm^3
• Polarizability: 18.555418 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.039

Product Information

• Purity: 95%