3-chloro-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 42586
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: N(c1nccs1)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1nccs1)(C)C
• InChI: InChI=1S/C8H11ClN2OS/c1-8(2,5-9)6(12)11-7-10-3-4-13-7/h3-4H,5H2,1-2H3,(H,10,11,12)
• InChIKey: RXSYBUDYQXFLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-chloro-2,2-dimethyl-N-(1,3-thiazol-2-yl)propanamide; 3-Chloro-2,2-dimethyl-N-(1,3-thiazol-2-yl)-propanamide

Database IDs

• MDL Number: MFCD00793441
• PubChem SID: 162047349
• PubChem CID: 2764505

CALCULATED PROPERTIES

• Acid pKa: 10.701404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4273524
• LogD (pH = 7.4): 2.42715
• Log P: 2.427356
• Molar Refractivity: 54.1308 cm^3
• Polarizability: 20.440275 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%