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

• ChemBase ID: 269230
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: s1c(ncc1C(C)(C)C)N
• Canonical SMILES: CC(c1cnc(s1)N)(C)C
• InChI: InChI=1S/C7H12N2S/c1-7(2,3)5-4-9-6(8)10-5/h4H,1-3H3,(H2,8,9)
• InChIKey: YPVUVTIITAMAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 299417-31-5
• MDL Number: MFCD02170355
• PubChem SID: 164325140
• PubChem CID: 676485

CALCULATED PROPERTIES

• Acid pKa: 17.579851
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9400146
• LogD (pH = 7.4): 2.1609247
• Log P: 2.1648583
• Molar Refractivity: 43.8901 cm^3
• Polarizability: 16.52513 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%