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

• ChemBase ID: 49144
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: N1(c2c(/C(=N/O)/N)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O/N=C(/c1ccccc1N1CCc2c(C1)cccc2)\N
• InChI: InChI=1S/C16H17N3O/c17-16(18-20)14-7-3-4-8-15(14)19-10-9-12-5-1-2-6-13(12)11-19/h1-8,20H,9-11H2,(H2,17,18)
• InChIKey: VZCITDIJNSOOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562325
• PubChem SID: 162053907
• PubChem CID: 43199951

CALCULATED PROPERTIES

• Acid pKa: 10.208003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5980332
• LogD (pH = 7.4): 2.7595758
• Log P: 2.762938
• Molar Refractivity: 81.431 cm^3
• Polarizability: 30.161959 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