3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride

• ChemBase ID: 266165
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: N1c2c(cc(OCc3cc(C(=N)N)ccc3)cc2)CCC1=O.Cl
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)OCc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C17H17N3O2.ClH/c18-17(19)13-3-1-2-11(8-13)10-22-14-5-6-15-12(9-14)4-7-16(21)20-15;/h1-3,5-6,8-9H,4,7,10H2,(H3,18,19)(H,20,21);1H
• InChIKey: UALPLCSVDBEDSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-{[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]methyl}benzenecarboximidamide hydrochloride
• Synonyms: 3-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD15209604
• PubChem SID: 164322075
• PubChem CID: 47002610

CALCULATED PROPERTIES

• Acid pKa: 14.403685
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41142043
• LogD (pH = 7.4): -0.39987722
• Log P: 2.003889
• Molar Refractivity: 96.9342 cm^3
• Polarizability: 32.113647 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%