5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbaldehyde

• ChemBase ID: 101525
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1oc(cc1C=O)CN1CCOCC1
• Canonical SMILES: O=Cc1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C9H12N2O3/c12-7-8-5-9(14-10-8)6-11-1-3-13-4-2-11/h5,7H,1-4,6H2
• InChIKey: AGLGFPIEVWZSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-(morpholinomethyl)isoxazole-3-carbaldehyde

Database IDs

• CAS Number: 893749-85-4
• MDL Number: MFCD06804219
• PubChem SID: 162087583
• PubChem CID: 20099059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2678025
• LogD (pH = 7.4): 0.3663217
• Log P: 0.3677341
• Molar Refractivity: 51.1935 cm^3
• Polarizability: 18.985493 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%