2-(pyrimidin-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 243682
• Molecular Formular: C8H5N3OS
• Molecular Mass: 191.2098
• Monoisotopic Mass: 191.0153328
• SMILES: c1(ncc(s1)C=O)c1ncncc1
• Canonical SMILES: O=Cc1cnc(s1)c1ccncn1
• InChI: InChI=1S/C8H5N3OS/c12-4-6-3-10-8(13-6)7-1-2-9-5-11-7/h1-5H
• InChIKey: VLHYZPIEFVIHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(pyrimidin-4-yl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-(pyrimidin-4-yl)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD19626230
• PubChem SID: 164299592
• PubChem CID: 63986623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.964088
• LogD (pH = 7.4): 0.9640905
• Log P: 0.9640906
• Molar Refractivity: 59.0284 cm^3
• Polarizability: 18.556732 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%