2-(propan-2-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 17620
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(ncc(cn1)C=O)C(C)C
• Canonical SMILES: O=Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C8H10N2O/c1-6(2)8-9-3-7(5-11)4-10-8/h3-6H,1-2H3
• InChIKey: ZXPVVKXNLOGLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-isopropylpyrimidine-5-carbaldehyde
• Synonyms: 2-isopropylpyrimidine-5-carbaldehyde; 2-Isopropyl-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 312263-48-2
• MDL Number: MFCD07186436
• PubChem SID: 160980927
• PubChem CID: 3160974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4481039
• LogD (pH = 7.4): 1.4481193
• Log P: 1.4481194
• Molar Refractivity: 43.1321 cm^3
• Polarizability: 15.887847 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%