1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 40583
• Molecular Formular: C13H9N3OS
• Molecular Mass: 255.29506
• Monoisotopic Mass: 255.04663292
• SMILES: c1(n2c(ccc2)C=O)nc(c2sccc2)ccn1
• Canonical SMILES: O=Cc1cccn1c1nccc(n1)c1cccs1
• InChI: InChI=1S/C13H9N3OS/c17-9-10-3-1-7-16(10)13-14-6-5-11(15-13)12-4-2-8-18-12/h1-9H
• InChIKey: LJYQKKGCVGQDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde
• Synonyms: 1-[4-(2-Thienyl)-2-pyrimidinyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD03791169
• PubChem SID: 162045346
• PubChem CID: 2763557

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.047492
• LogD (pH = 7.4): 2.0475
• Log P: 2.0475
• Molar Refractivity: 80.5363 cm^3
• Polarizability: 27.367485 Å^3
• Polar Surface Area: 47.78 Å^2

PROPERTIES

Physical Property

• Melting Point: 146 - 147 °C; 146-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%