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

• ChemBase ID: 13450
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(c(sc1N)C(C)(C)C)C
• Canonical SMILES: Nc1nc(c(s1)C(C)(C)C)C
• InChI: InChI=1S/C8H14N2S/c1-5-6(8(2,3)4)11-7(9)10-5/h1-4H3,(H2,9,10)
• InChIKey: WCDNODZFXIBEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-tert-Butyl-4-methyl-thiazol-2-ylamine

Database IDs

• CAS Number: 45865-42-7
• MDL Number: MFCD03724919
• PubChem SID: 160976757
• PubChem CID: 1081536

CALCULATED PROPERTIES

• Acid pKa: 17.687456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1102076
• LogD (pH = 7.4): 2.2932687
• Log P: 2.2962284
• Molar Refractivity: 48.4816 cm^3
• Polarizability: 18.27959 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false