2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 11486
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c1(nc2c(s1)cc(C(=O)OCCOC)cc2)N
• Canonical SMILES: COCCOC(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C11H12N2O3S/c1-15-4-5-16-10(14)7-2-3-8-9(6-7)17-11(12)13-8/h2-3,6H,4-5H2,1H3,(H2,12,13)
• InChIKey: SRZNIAFAHGDVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
• Synonyms: 2-Amino-benzothiazole-6-carboxylic acid 2-methoxy-ethyl ester; 2-Methoxyethyl 2-aminobenzo[d]thiazole-6-carboxylate

Database IDs

• CAS Number: 436088-66-3
• MDL Number: MFCD02609568
• PubChem SID: 160974793
• PubChem CID: 3147262

CALCULATED PROPERTIES

• Acid pKa: 16.198772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9130828
• LogD (pH = 7.4): 1.9251412
• Log P: 1.9252973
• Molar Refractivity: 64.3712 cm^3
• Polarizability: 25.57684 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: 95+%