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

• ChemBase ID: 11484
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(nc2c(s1)cc(C(=O)OC)cc2)N
• Canonical SMILES: COC(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
• InChIKey: DNGZINUIRBDWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66947-92-0
• MDL Number: MFCD00468672
• PubChem SID: 160974791
• PubChem CID: 829035

CALCULATED PROPERTIES

• Acid pKa: 16.199213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9600058
• LogD (pH = 7.4): 1.972116
• Log P: 1.9722728
• Molar Refractivity: 53.3277 cm^3
• Polarizability: 21.188334 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C
• Partition Coefficient: 1.627

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%