4-(2,2-dimethylpropyl)-1,3-thiazol-2-amine

• ChemBase ID: 247353
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(scc1CC(C)(C)C)N
• Canonical SMILES: CC(Cc1csc(n1)N)(C)C
• InChI: InChI=1S/C8H14N2S/c1-8(2,3)4-6-5-11-7(9)10-6/h5H,4H2,1-3H3,(H2,9,10)
• InChIKey: ZHKYGRZPMJYHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,2-dimethylpropyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,2-dimethylpropyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD20720065
• PubChem SID: 164303263
• PubChem CID: 71758203

CALCULATED PROPERTIES

• Acid pKa: 16.95033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2634275
• LogD (pH = 7.4): 2.3496773
• Log P: 2.3509035
• Molar Refractivity: 48.2832 cm^3
• Polarizability: 18.358503 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%