1-[2-hydroxy-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 154510
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CC(=O)c1ccc(cc1O)N1CCOCC1
• Canonical SMILES: CC(=O)c1ccc(cc1O)N1CCOCC1
• InChI: InChI=1S/C12H15NO3/c1-9(14)11-3-2-10(8-12(11)15)13-4-6-16-7-5-13/h2-3,8,15H,4-7H2,1H3
• InChIKey: YHKSBKQXCWHTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 1-(2-Hydroxy-4-morpholin-4-yl-phenyl)ethanone; IC86621

Database IDs

• CAS Number: 404009-40-1
• MDL Number: MFCD07370140
• PubChem SID: 162248649; 24895962
• PubChem CID: 9859309

CALCULATED PROPERTIES

• Acid pKa: 10.294927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7668643
• LogD (pH = 7.4): 1.7663225
• Log P: 1.7668715
• Molar Refractivity: 61.9448 cm^3
• Polarizability: 23.150587 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: off-white to light tan
• Melting Point: 98-100.3 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - I2159

Biochem/physiol Actions
Novel, DNA-dependent protein kinase catalytic subunit (DNA-PKcs) inhibitor. IC50 = 100 nM.