2-butylpyrimidine-5-carbaldehyde

• ChemBase ID: 17339
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(ncc(cn1)C=O)CCCC
• Canonical SMILES: CCCCc1ncc(cn1)C=O
• InChI: InChI=1S/C9H12N2O/c1-2-3-4-9-10-5-8(7-12)6-11-9/h5-7H,2-4H2,1H3
• InChIKey: VEWHOIWZDHMAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-butylpyrimidine-5-carbaldehyde
• Synonyms: 2-Butyl-pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD07186437
• PubChem SID: 160980646
• PubChem CID: 3160973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7519151
• LogD (pH = 7.4): 1.7519361
• Log P: 1.7519363
• Molar Refractivity: 47.7596 cm^3
• Polarizability: 17.726362 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false