2-amino-4-tert-butyl-1,3-thiazole-5-carbonitrile

• ChemBase ID: 40207
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: s1c(nc(c1C#N)C(C)(C)C)N
• Canonical SMILES: N#Cc1sc(nc1C(C)(C)C)N
• InChI: InChI=1S/C8H11N3S/c1-8(2,3)6-5(4-9)12-7(10)11-6/h1-3H3,(H2,10,11)
• InChIKey: SDNYSLVRFRAKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-tert-butyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-tert-butyl-1,3-thiazole-5-carbonitrile
• Synonyms: 2-Amino-4-(tert-butyl)-1,3-thiazole-5-carbonitrile

Database IDs

• CAS Number: 303994-99-2
• MDL Number: MFCD00214700
• PubChem SID: 162044970
• PubChem CID: 2768518

CALCULATED PROPERTIES

• Acid pKa: 16.086641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4064178
• LogD (pH = 7.4): 2.4068
• Log P: 2.4068048
• Molar Refractivity: 49.2397 cm^3
• Polarizability: 18.389994 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%