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

• ChemBase ID: 236495
• Molecular Formular: C8H5N3OS
• Molecular Mass: 191.2098
• Monoisotopic Mass: 191.0153328
• SMILES: c1(ncc(s1)C=O)c1ncccn1
• Canonical SMILES: O=Cc1cnc(s1)c1ncccn1
• InChI: InChI=1S/C8H5N3OS/c12-5-6-4-11-8(13-6)7-9-2-1-3-10-7/h1-5H
• InChIKey: IAAJIHOUAWEYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14615193
• PubChem SID: 164292405
• PubChem CID: 58504018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2579882
• LogD (pH = 7.4): 1.2579883
• Log P: 1.2579883
• Molar Refractivity: 69.6753 cm^3
• Polarizability: 17.926075 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%