1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 41914
• Molecular Formular: C9H7ClN2OS
• Molecular Mass: 226.68268
• Monoisotopic Mass: 225.99676153
• SMILES: n1(c(ccc1)C=O)Cc1sc(nc1)Cl
• Canonical SMILES: O=Cc1cccn1Cc1cnc(s1)Cl
• InChI: InChI=1S/C9H7ClN2OS/c10-9-11-4-8(14-9)5-12-3-1-2-7(12)6-13/h1-4,6H,5H2
• InChIKey: CIKCEQSMBBBVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD03102582
• PubChem SID: 162046677
• PubChem CID: 1481678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3390167
• LogD (pH = 7.4): 2.3390288
• Log P: 2.339029
• Molar Refractivity: 56.806 cm^3
• Polarizability: 21.130793 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%