2-(morpholin-4-yl)pyridine-3-carbaldehyde

• ChemBase ID: 40695
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(N2CCOCC2)c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C10H12N2O2/c13-8-9-2-1-3-11-10(9)12-4-6-14-7-5-12/h1-3,8H,4-7H2
• InChIKey: CCPVZIBHRFCNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridine-3-carbaldehyde
• Synonyms: 2-morpholin-4-ylnicotinaldehyde; 2-Morpholinonicotinaldehyde; 2-Morpholin-4-ylpyridine-3-carboxaldehyde; Morpholin-2-ylnicotinaldehyde

Database IDs

• CAS Number: 465514-09-4
• MDL Number: MFCD03086195
• PubChem SID: 162045458
• PubChem CID: 2776570

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74081844
• LogD (pH = 7.4): 0.94859296
• Log P: 0.9520767
• Molar Refractivity: 54.3017 cm^3
• Polarizability: 19.812277 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55°C; 51 - 53 °C; 51-53°C
• Partition Coefficient: 0.485

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%; 95+%