ethyl 4-methyl-2-[(pentan-2-yl)amino]-1,3-thiazole-5-carboxylate

• ChemBase ID: 247636
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: c1(sc(nc1C)NC(CCC)C)C(=O)OCC
• Canonical SMILES: CCCC(Nc1sc(c(n1)C)C(=O)OCC)C
• InChI: InChI=1S/C12H20N2O2S/c1-5-7-8(3)13-12-14-9(4)10(17-12)11(15)16-6-2/h8H,5-7H2,1-4H3,(H,13,14)
• InChIKey: MCYKJKYTGCCEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-[(pentan-2-yl)amino]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(pentan-2-ylamino)-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 4-methyl-2-[(1-methylbutyl)amino]-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD06655450
• PubChem SID: 164303546
• PubChem CID: 4962042

CALCULATED PROPERTIES

• Acid pKa: 14.327395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1535878
• LogD (pH = 7.4): 3.1536345
• Log P: 3.1536353
• Molar Refractivity: 70.3754 cm^3
• Polarizability: 26.51932 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.079

Product Information

• Purity: 95%