(Z)-N'-hydroxy-2-(1,2,3,4-tetrahydroquinolin-1-yl)benzene-1-carboximidamide

• ChemBase ID: 49146
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1(c2c(/C(=N/O)/N)cccc2)c2c(CCC1)cccc2
• Canonical SMILES: O/N=C(/c1ccccc1N1CCCc2c1cccc2)\N
• InChI: InChI=1S/C16H17N3O/c17-16(18-20)13-8-2-4-10-15(13)19-11-5-7-12-6-1-3-9-14(12)19/h1-4,6,8-10,20H,5,7,11H2,(H2,17,18)
• InChIKey: UVOPATPMNCDTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(1,2,3,4-tetrahydroquinolin-1-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-(3,4-dihydro-2H-quinolin-1-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-[3,4-Dihydro-1(2H)-quinolinyl]-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD13562326
• PubChem SID: 162053909
• PubChem CID: 43199963

CALCULATED PROPERTIES

• Acid pKa: 10.071717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9406018
• LogD (pH = 7.4): 3.0361621
• Log P: 3.0385916
• Molar Refractivity: 80.3737 cm^3
• Polarizability: 30.162218 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