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

• ChemBase ID: 12640
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(s1)cc(C(=O)OCC)cc2)N
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
• InChIKey: VYJSGJXWKSDUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1,3-benzothiazole-6-carboxylate
• Synonyms: 2-Amino-6-(ethoxycarbonyl)-1,3-benzothiazole; 2-Amino-benzothiazole-6-carboxylic acid ethyl ester; Ethyl 2-aminobenzo[d]thiazole-6-carboxylate; Ethyl 2-amino-1,3-benzothiazole-6-carboxylate

Database IDs

• CAS Number: 50850-93-6
• MDL Number: MFCD00102724
• PubChem SID: 160975947
• PubChem CID: 601008

CALCULATED PROPERTIES

• Acid pKa: 16.198933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.316845
• LogD (pH = 7.4): 2.3289244
• Log P: 2.3290808
• Molar Refractivity: 58.0763 cm^3
• Polarizability: 23.024857 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243 °C; 241-243°C
• Partition Coefficient: 1.968

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%