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

• ChemBase ID: 66256
• Molecular Formular: C8H11ClN2OS
• Molecular Mass: 218.70374
• Monoisotopic Mass: 218.02806166
• SMILES: s1c(nc(c1C=O)Cl)NC(C)(C)C
• Canonical SMILES: O=Cc1sc(nc1Cl)NC(C)(C)C
• InChI: InChI=1S/C8H11ClN2OS/c1-8(2,3)11-7-10-6(9)5(4-12)13-7/h4H,1-3H3,(H,10,11)
• InChIKey: BJUOXASRTPRZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-4-chloro-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-(tert-butylamino)-4-chloro-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-Chloro-2-(tert-Butylamino)-5-thiazolecarboxaldehyde

Database IDs

• CAS Number: 199851-22-4
• MDL Number: MFCD03453082
• PubChem SID: 162031995
• PubChem CID: 10513041

CALCULATED PROPERTIES

• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.144783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5121887
• LogD (pH = 7.4): 2.5121899
• Log P: 2.51219
• Molar Refractivity: 56.9733 cm^3
• Polarizability: 20.564943 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%