2-(morpholin-4-yl)acetaldehyde hydrochloride

• ChemBase ID: 24616
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: N1(CC=O)CCOCC1.Cl
• Canonical SMILES: O=CCN1CCOCC1.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c8-4-1-7-2-5-9-6-3-7;/h4H,1-3,5-6H2;1H
• InChIKey: JZIBIVRGYHAHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)acetaldehyde hydrochloride
• IUPAC Traditional name: 2-(morpholin-4-yl)acetaldehyde hydrochloride
• Synonyms: Morpholin-4-ylacetaldehyde hydrochloride

Database IDs

• CAS Number: 21977-09-3
• MDL Number: MFCD05663331
• PubChem SID: 160987923
• PubChem CID: 17750947

CALCULATED PROPERTIES

• Acid pKa: 15.3781395
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9819419
• LogD (pH = 7.4): -0.7137225
• Log P: -0.70896393
• Molar Refractivity: 34.2218 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false