5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde

• ChemBase ID: 51502
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: N1(c2c(cc(cc2)Cl)C=O)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: O=Cc1cc(Cl)ccc1N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H16ClNO2/c1-9-6-15(7-10(2)17-9)13-4-3-12(14)5-11(13)8-16/h3-5,8-10H,6-7H2,1-2H3/t9-,10+
• InChIKey: DCYDQVKYKLVSHT-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzaldehyde
• Synonyms: 5-chloro-2-[cis-2,6-dimethyl-1,4-oxazinan-4-yl]benzenecarbaldehyde; 5-Chloro-2-[(2R,6S)-2,6-dimethyl-1,4-oxazinan-4-yl]benzenecarbaldehyde

Database IDs

• MDL Number: MFCD16622805
• PubChem SID: 162056265
• PubChem CID: 51072018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0124862
• LogD (pH = 7.4): 3.0124862
• Log P: 3.0124862
• Molar Refractivity: 69.7875 cm^3
• Polarizability: 26.244534 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%