1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 40097
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1(c2nccs2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1nccs1
• InChI: InChI=1S/C8H6N2OS/c11-6-7-2-1-4-10(7)8-9-3-5-12-8/h1-6H
• InChIKey: MJMPLOXIKWGERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(1,3-Thiazol-2-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383136-31-0
• MDL Number: MFCD02665165
• PubChem SID: 162044860
• PubChem CID: 591301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9099349
• LogD (pH = 7.4): 1.910306
• Log P: 1.9103107
• Molar Refractivity: 56.9536 cm^3
• Polarizability: 17.349236 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C @ 2mm Hg; 135°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%