2-(morpholin-4-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 17342
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(N2CCOCC2)ncc(cn1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C9H11N3O2/c13-7-8-5-10-9(11-6-8)12-1-3-14-4-2-12/h5-7H,1-4H2
• InChIKey: XDMVIYFKCVJZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-Morpholin-4-yl-pyrimidine-5-carbaldehyde; 2-morpholinopyrimidine-5-carbaldehyde; 2-(4-morpholinyl)-5-pyrimidinecarbaldehyde; 2-(morpholin-4-yl)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 842974-69-0
• MDL Number: MFCD06589848
• PubChem SID: 160980649
• PubChem CID: 3160978

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3304679
• LogD (pH = 7.4): 0.330566
• Log P: 0.33056724
• Molar Refractivity: 52.7554 cm^3
• Polarizability: 18.959143 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.204

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%