ethyl 2-amino-4-(propan-2-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 243501
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(nc(s1)N)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C(C)C)N
• InChI: InChI=1S/C9H14N2O2S/c1-4-13-8(12)7-6(5(2)3)11-9(10)14-7/h5H,4H2,1-3H3,(H2,10,11)
• InChIKey: SAYUBFVIKXSBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(propan-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-isopropyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-amino-4-(propan-2-yl)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD01924808
• PubChem SID: 164299411
• PubChem CID: 824436

CALCULATED PROPERTIES

• Acid pKa: 15.267247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3545103
• LogD (pH = 7.4): 2.3549733
• Log P: 2.3549793
• Molar Refractivity: 55.791 cm^3
• Polarizability: 21.029516 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%