2-propylpyrimidine-5-carbaldehyde

• ChemBase ID: 30890
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1c(ncc(c1)C=O)CCC
• Canonical SMILES: CCCc1ncc(cn1)C=O
• InChI: InChI=1S/C8H10N2O/c1-2-3-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3
• InChIKey: GLQPRYHEYJHVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-propylpyrimidine-5-carbaldehyde
• Synonyms: 2-propylpyrimidine-5-carbaldehyde; 2-Propylpyrimidine-5-carbaldehyde; 2-Propyl-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 876890-38-9
• MDL Number: MFCD07186435
• PubChem SID: 160994197
• PubChem CID: 3160972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3316758
• LogD (pH = 7.4): 1.3316969
• Log P: 1.3316971
• Molar Refractivity: 43.1586 cm^3
• Polarizability: 15.888161 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

• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - CBR00457

Other Notes
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Legal Information
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