4-tert-butyl-1,3-thiazol-2-amine

• ChemBase ID: 13300
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: n1c(csc1N)C(C)(C)C
• Canonical SMILES: CC(c1csc(n1)N)(C)C
• InChI: InChI=1S/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)
• InChIKey: CUWZBHVYLVGOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-tert-butyl-1,3-thiazol-2-amine
• Synonyms: 4-tert-butyl-1,3-thiazol-2-amine; 4-(tert-butyl)-1,3-thiazol-2-amine; 4-tert-Butyl-thiazol-2-ylamine; 2-Amino-4-(tert-butyl)-1,3-thiazole; 4-tert-Butyl-2-thiazolamine; 2-Amino-4-tert-butylthiazole; 2-氨基-4-叔-丁基噻唑

Database IDs

• CAS Number: 74370-93-7
• MDL Number: MFCD00051644
• Beilstein Number: 114270
• PubChem SID: 160976607
• PubChem CID: 2734202

CALCULATED PROPERTIES

• Acid pKa: 16.916355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.350101
• LogD (pH = 7.4): 2.4173365
• Log P: 2.4182692
• Molar Refractivity: 43.734 cm^3
• Polarizability: 16.521273 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103°C; 99-100°C
• Partition Coefficient: 1.627

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 98%