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

• ChemBase ID: 49121
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(c(N2CCCC2)cccc1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccccc1N1CCCC1)\N
• InChI: InChI=1S/C11H15N3O/c12-11(13-15)9-5-1-2-6-10(9)14-7-3-4-8-14/h1-2,5-6,15H,3-4,7-8H2,(H2,12,13)
• InChIKey: WTPHRKBZCVHBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155625
• PubChem SID: 162053884
• PubChem CID: 43199920

CALCULATED PROPERTIES

• Acid pKa: 10.301922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2339326
• LogD (pH = 7.4): 1.4010681
• Log P: 1.4043739
• Molar Refractivity: 61.0498 cm^3
• Polarizability: 22.48545 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false