2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde hydrate

• ChemBase ID: 51852
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N1(c2ccc(C(=O)C=O)cc2)CCOCC1.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)N1CCOCC1.O
• InChI: InChI=1S/C12H13NO3.H2O/c14-9-12(15)10-1-3-11(4-2-10)13-5-7-16-8-6-13;/h1-4,9H,5-8H2;1H2
• InChIKey: ZMIBVEQMLLIBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-[4-(morpholin-4-yl)phenyl]-2-oxoacetaldehyde hydrate
• Synonyms: 4-Morpholinophenylglyoxal hydrate; 4-Morpholinophenylglyoxal hydrate 95%; 2-[4-(Morpholin-4-yl)phenyl]-2-oxoacetaldehyde hydrate

Database IDs

• CAS Number: 852633-82-0
• MDL Number: MFCD08272330
• PubChem SID: 162056615
• PubChem CID: 16641190

CALCULATED PROPERTIES

• Acid pKa: 14.787745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5101069
• LogD (pH = 7.4): 1.5101074
• Log P: 1.5101074
• Molar Refractivity: 60.8202 cm^3
• Polarizability: 22.61689 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%