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

• ChemBase ID: 803898
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1c(nc(nc1)N1CCOCC1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C9H11N3O2/c13-7-8-1-2-10-9(11-8)12-3-5-14-6-4-12/h1-2,7H,3-6H2
• InChIKey: GBCDUCDSMVPGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidine-4-carbaldehyde
• Synonyms: 2-MORPHOLIN-4-YL-PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944900-35-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0050334
• LogD (pH = 7.4): 1.0051094
• Log P: 1.0051104
• Molar Refractivity: 52.3702 cm^3
• Polarizability: 18.963696 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%