2-(2-tert-butyl-1,3-thiazol-4-yl)ethan-1-amine

• ChemBase ID: 244978
• Molecular Formular: C9H16N2S
• Molecular Mass: 184.30174
• Monoisotopic Mass: 184.10341952
• SMILES: c1(nc(cs1)CCN)C(C)(C)C
• Canonical SMILES: NCCc1csc(n1)C(C)(C)C
• InChI: InChI=1S/C9H16N2S/c1-9(2,3)8-11-7(4-5-10)6-12-8/h6H,4-5,10H2,1-3H3
• InChIKey: BFPJCSLSQJEZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-tert-butyl-1,3-thiazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-tert-butyl-1,3-thiazol-4-yl)ethanamine
• Synonyms: 2-(2-tert-butyl-1,3-thiazol-4-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD17251056
• PubChem SID: 164300888
• PubChem CID: 62928439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9920565
• LogD (pH = 7.4): -0.073768705
• Log P: 1.9988928
• Molar Refractivity: 52.0601 cm^3
• Polarizability: 20.50879 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%