2-(4,6-dichloro-2-cyclopropylpyrimidin-5-yl)acetaldehyde

• ChemBase ID: 54905
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: C(=O)Cc1c(nc(nc1Cl)C1CC1)Cl
• Canonical SMILES: O=CCc1c(Cl)nc(nc1Cl)C1CC1
• InChI: InChI=1S/C9H8Cl2N2O/c10-7-6(3-4-14)8(11)13-9(12-7)5-1-2-5/h4-5H,1-3H2
• InChIKey: RJVYGKSAALVBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dichloro-2-cyclopropylpyrimidin-5-yl)acetaldehyde
• IUPAC Traditional name: 2-(4,6-dichloro-2-cyclopropylpyrimidin-5-yl)acetaldehyde
• Synonyms: 2-(4,6-Dichloro-2-cyclopropylpyrimidin-5-yl) acetaldehyde

Database IDs

• MDL Number: MFCD19105246
• PubChem SID: 162059668
• PubChem CID: 56773425

CALCULATED PROPERTIES

• Acid pKa: 10.339441
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3651197
• LogD (pH = 7.4): 2.3646276
• Log P: 2.3651261
• Molar Refractivity: 56.8603 cm^3
• Polarizability: 21.009277 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%