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

• ChemBase ID: 117353
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: n1c(csc1C)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1csc(n1)C
• InChI: InChI=1S/C13H13NO3S/c1-9-14-11(8-18-9)7-17-12-4-3-10(6-15)5-13(12)16-2/h3-6,8H,7H2,1-2H3
• InChIKey: KQJKXBCWWWOERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368751
• PubChem SID: 162101977
• PubChem CID: 2446566

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9576721
• LogD (pH = 7.4): 1.9582014
• Log P: 1.9582082
• Molar Refractivity: 69.3079 cm^3
• Polarizability: 26.41989 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Partition Coefficient: 1.88374
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%; 95+%