2-[(2,3-dimethylphenyl)amino]-1,3-thiazole-4-carbaldehyde

• ChemBase ID: 238953
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(nc(cs1)C=O)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=Cc1csc(n1)Nc1cccc(c1C)C
• InChI: InChI=1S/C12H12N2OS/c1-8-4-3-5-11(9(8)2)14-12-13-10(6-15)7-16-12/h3-7H,1-2H3,(H,13,14)
• InChIKey: ZXPUPKKDXFIKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dimethylphenyl)amino]-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-[(2,3-dimethylphenyl)amino]-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-[(2,3-dimethylphenyl)amino]-1,3-thiazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06655193
• PubChem SID: 164294863
• PubChem CID: 5182601

CALCULATED PROPERTIES

• Acid pKa: 13.383501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1700583
• LogD (pH = 7.4): 4.1701016
• Log P: 4.1701026
• Molar Refractivity: 65.5071 cm^3
• Polarizability: 24.272303 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.925

Product Information

• Purity: 95%