4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde

• ChemBase ID: 117352
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(csc1C)COc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1csc(n1)C
• InChI: InChI=1S/C12H11NO2S/c1-9-13-11(8-16-9)7-15-12-4-2-10(6-14)3-5-12/h2-6,8H,7H2,1H3
• InChIKey: LHPYGOIPPJVZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
• Synonyms: 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde; 4-(2-Methyl-thiazol-4-ylmethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD07329906
• PubChem SID: 162102254
• PubChem CID: 4962841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1153433
• LogD (pH = 7.4): 2.1158726
• Log P: 2.1158793
• Molar Refractivity: 62.8447 cm^3
• Polarizability: 23.87841 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Partition Coefficient: 2.141
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%; 95+%