4-chloro-2-(phenylamino)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 229031
• Molecular Formular: C10H7ClN2OS
• Molecular Mass: 238.69338
• Monoisotopic Mass: 237.99676153
• SMILES: n1c(sc(c1Cl)C=O)Nc1ccccc1
• Canonical SMILES: O=Cc1sc(nc1Cl)Nc1ccccc1
• InChI: InChI=1S/C10H7ClN2OS/c11-9-8(6-14)15-10(13-9)12-7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: DASSFVQGPUWYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(phenylamino)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(phenylamino)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-phenylamino-thiazole-5-carbaldehyde

Database IDs

• CAS Number: 126193-27-9
• MDL Number: MFCD00686614
• PubChem SID: 164284941
• PubChem CID: 2090928

CALCULATED PROPERTIES

• Acid pKa: 12.330134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4253774
• LogD (pH = 7.4): 3.425373
• Log P: 3.425378
• Molar Refractivity: 61.4601 cm^3
• Polarizability: 22.755192 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.692

Product Information

• Purity: 95%