4-(butan-2-yl)-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 270174
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(scc1C(CC)C)NC
• Canonical SMILES: CCC(c1csc(n1)NC)C
• InChI: InChI=1S/C8H14N2S/c1-4-6(2)7-5-11-8(9-3)10-7/h5-6H,4H2,1-3H3,(H,9,10)
• InChIKey: ALTAXXCEOOIOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-(sec-butyl)-1,3-thiazol-2-amine
• Synonyms: 4-(butan-2-yl)-N-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD17167226
• PubChem SID: 164326084
• PubChem CID: 50987819

CALCULATED PROPERTIES

• Acid pKa: 16.949986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6017125
• LogD (pH = 7.4): 2.608441
• Log P: 2.6085277
• Molar Refractivity: 49.3274 cm^3
• Polarizability: 18.358513 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%