(Z)-4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 44290
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(/C(=N/O)/N)cc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2)\N
• InChI: InChI=1S/C18H17N3O4/c19-16(20-24)12-6-8-13(9-7-12)25-11-3-10-21-17(22)14-4-1-2-5-15(14)18(21)23/h1-2,4-9,24H,3,10-11H2,(H2,19,20)
• InChIKey: VMXMGNWHYDQFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-[3-(1,3-dioxoisoindol-2-yl)propoxy]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]-N'-hydroxybenzenecarboximidamide; 4-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-propoxy]-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 145259-45-6
• MDL Number: MFCD09027124
• PubChem SID: 162049053
• PubChem CID: 21741012

CALCULATED PROPERTIES

• Acid pKa: 9.877833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3034996
• LogD (pH = 7.4): 1.5324593
• Log P: 1.5383952
• Molar Refractivity: 92.6513 cm^3
• Polarizability: 34.342537 Å^3
• Polar Surface Area: 105.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%