2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 18400
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(cc(c1C)C=O)C)c1nccs1
• Canonical SMILES: O=Cc1cc(n(c1C)c1nccs1)C
• InChI: InChI=1S/C10H10N2OS/c1-7-5-9(6-13)8(2)12(7)10-11-3-4-14-10/h3-6H,1-2H3
• InChIKey: POOXCXKWGLDXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1-thiazol-2-yl-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carbaldehyde; 2,5-dimethyl-1-(thiazol-2-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06655933
• PubChem SID: 160981707
• PubChem CID: 4962515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5256609
• LogD (pH = 7.4): 1.5260944
• Log P: 1.5261
• Molar Refractivity: 67.3755 cm^3
• Polarizability: 20.86336 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.166

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%