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

• ChemBase ID: 261045
• Molecular Formular: C8H5N3OS
• Molecular Mass: 191.2098
• Monoisotopic Mass: 191.0153328
• SMILES: n1c(scc1C=O)c1ncccn1
• Canonical SMILES: O=Cc1csc(n1)c1ncccn1
• InChI: InChI=1S/C8H5N3OS/c12-4-6-5-13-8(11-6)7-9-2-1-3-10-7/h1-5H
• InChIKey: IXCQLYQNBGWDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197384
• PubChem SID: 164316955
• PubChem CID: 45791697

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8588327
• LogD (pH = 7.4): 1.8588328
• Log P: 1.8588328
• Molar Refractivity: 69.506 cm^3
• Polarizability: 17.922327 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%