(Z)-N'-hydroxy-2-(3-hydroxypyrrolidin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 49126
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2c(/C(=N/O)/N)cccc2)CC(CC1)O
• Canonical SMILES: O/N=C(/c1ccccc1N1CCC(C1)O)\N
• InChI: InChI=1S/C11H15N3O2/c12-11(13-16)9-3-1-2-4-10(9)14-6-5-8(15)7-14/h1-4,8,15-16H,5-7H2,(H2,12,13)
• InChIKey: ZLYAUUUSLHELCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(3-hydroxypyrrolidin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(3-hydroxypyrrolidin-1-yl)benzene-1-carboximidamide
• Synonyms: N'-Hydroxy-2-(3-hydroxy-1-pyrrolidinyl)-benzenecarboximidamide

Database IDs

• MDL Number: MFCD13562321
• PubChem SID: 162053889
• PubChem CID: 56832013

CALCULATED PROPERTIES

• Acid pKa: 10.150011
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08949908
• LogD (pH = 7.4): 0.25315246
• Log P: 0.2566763
• Molar Refractivity: 62.3677 cm^3
• Polarizability: 23.12121 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false