4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

• ChemBase ID: 33477
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(C=O)cc1.Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN1C[C@H](C)O[C@@H](C1)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-11-7-19(8-12(2)21-11)9-15-17-16(18-22-15)14-5-3-13(10-20)4-6-14;/h3-6,10-12H,7-9H2,1-2H3;1H/t11-,12+
• InChIKey: PSNRBKXYNSAOJQ-IWKKHLOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 4-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• Synonyms: 4-(5-{[(2R,6S)-2,6-Dimethylmorpholin-4-yl]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD12026818
• PubChem SID: 160996784
• PubChem CID: 46736917

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2884305
• LogD (pH = 7.4): 2.480416
• Log P: 2.4835055
• Molar Refractivity: 94.451 cm^3
• Polarizability: 31.99662 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false