5-(methoxymethyl)-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 246594
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: n1c(sc(c1)COC)C=O
• Canonical SMILES: COCc1cnc(s1)C=O
• InChI: InChI=1S/C6H7NO2S/c1-9-4-5-2-7-6(3-8)10-5/h2-3H,4H2,1H3
• InChIKey: MROOUGKBDMDJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 5-(methoxymethyl)-1,3-thiazole-2-carbaldehyde
• Synonyms: 5-(methoxymethyl)-1,3-thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD18817011
• PubChem SID: 164302504
• PubChem CID: 45083916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0189925
• LogD (pH = 7.4): 1.0189947
• Log P: 1.0189948
• Molar Refractivity: 38.6656 cm^3
• Polarizability: 14.48454 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.208

Product Information

• Purity: 95%