(Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide

• ChemBase ID: 117701
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C(=N\O)(/CN1CCCC1)\N
• Canonical SMILES: O/N=C(/CN1CCCC1)\N
• InChI: InChI=1S/C6H13N3O/c7-6(8-10)5-9-3-1-2-4-9/h10H,1-5H2,(H2,7,8)
• InChIKey: CEJHJCGBNCIXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(pyrrolidin-1-yl)ethenimidamide
• Synonyms: N'-hydroxy-2-(pyrrolidin-1-yl)ethanimidamide; (1Z)-N'-hydroxy-2-pyrrolidin-1-ylethanimidamide; (1Z)-N'-hydroxy-2-(1-pyrrolidinyl)ethanimidamide

Database IDs

• CAS Number: 1017047-83-4
• MDL Number: MFCD09944126
• PubChem SID: 162102757
• PubChem CID: 24704789

CALCULATED PROPERTIES

• Acid pKa: 11.171823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8651931
• LogD (pH = 7.4): -1.153649
• Log P: -0.6663459
• Molar Refractivity: 39.3797 cm^3
• Polarizability: 15.148357 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Partition Coefficient: 0.086
• Hydrophobicity(logP): 0.304

Product Information

• Purity: 95%; 95+%