5-ethyl-4-propyl-1,3-thiazol-2-amine

• ChemBase ID: 18051
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(sc(c1CCC)CC)N
• Canonical SMILES: CCCc1nc(sc1CC)N
• InChI: InChI=1S/C8H14N2S/c1-3-5-6-7(4-2)11-8(9)10-6/h3-5H2,1-2H3,(H2,9,10)
• InChIKey: JGWJSBCQVNZWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-propyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-ethyl-4-propyl-1,3-thiazol-2-amine
• Synonyms: 5-Ethyl-4-propyl-thiazol-2-ylamine; 5-ethyl-4-propyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08056096
• PubChem SID: 160981358
• PubChem CID: 6485187

CALCULATED PROPERTIES

• Acid pKa: 17.816793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6453328
• LogD (pH = 7.4): 2.85084
• Log P: 2.854267
• Molar Refractivity: 48.8398 cm^3
• Polarizability: 18.279675 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.764

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%