methyl 2-amino-4-tert-butyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 285853
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(nc(s1)N)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C(C)(C)C)N
• InChI: InChI=1S/C9H14N2O2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3,(H2,10,11)
• InChIKey: HOTBDFJALOEEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-tert-butyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-tert-butyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 2-amino-4-(tert-butyl)thiazole-5-carboxylate; methyl 2-amino-4-tert-butyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 478258-61-6
• MDL Number: MFCD02082348
• PubChem SID: 180671384
• PubChem CID: 1488168

CALCULATED PROPERTIES

• Acid pKa: 15.256735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5537798
• LogD (pH = 7.4): 2.5541806
• Log P: 2.5541856
• Molar Refractivity: 55.5434 cm^3
• Polarizability: 21.029478 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%; 95+%