3-(morpholin-4-yl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 254905
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1([nH]c(=O)c2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: O=c1[nH]c(cc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C13H14N2O2/c16-13-11-4-2-1-3-10(11)9-12(14-13)15-5-7-17-8-6-15/h1-4,9H,5-8H2,(H,14,16)
• InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-(morpholin-4-yl)-2H-isoquinolin-1-one
• Synonyms: 3-morpholin-4-ylisoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD03447775
• PubChem SID: 164310815
• PubChem CID: 3281033

CALCULATED PROPERTIES

• Acid pKa: 13.431902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.357848
• LogD (pH = 7.4): 1.419306
• Log P: 1.4201583
• Molar Refractivity: 75.5156 cm^3
• Polarizability: 24.412706 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%