4-chloro-2-methoxy-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 241726
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: n1c(c(sc1OC)C=O)Cl
• Canonical SMILES: COc1nc(c(s1)C=O)Cl
• InChI: InChI=1S/C5H4ClNO2S/c1-9-5-7-4(6)3(2-8)10-5/h2H,1H3
• InChIKey: HHDKPSRVCUZBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-methoxy-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-methoxy-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD11557107
• PubChem SID: 164297636
• PubChem CID: 33777885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.827781
• LogD (pH = 7.4): 1.827781
• Log P: 1.827781
• Molar Refractivity: 39.4371 cm^3
• Polarizability: 14.725671 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%