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

• ChemBase ID: 29873
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: c1(c(nc(s1)N)COC)C(=O)OCC
• Canonical SMILES: COCc1nc(sc1C(=O)OCC)N
• InChI: InChI=1S/C8H12N2O3S/c1-3-13-7(11)6-5(4-12-2)10-8(9)14-6/h3-4H2,1-2H3,(H2,9,10)
• InChIKey: SSPWUMHZSKIWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(methoxymethyl)thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD08704732
• PubChem SID: 160993180
• PubChem CID: 29923324

CALCULATED PROPERTIES

• Acid pKa: 15.079145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9372254
• LogD (pH = 7.4): 0.93733424
• Log P: 0.9373356
• Molar Refractivity: 53.043 cm^3
• Polarizability: 20.03301 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%