2-amino-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 24521
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1(nc2c(s1)cc(C(=O)O)cc2)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
• InChIKey: ZEAKWWWXCZMODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332898-48-3; 93-85-6
• MDL Number: MFCD00054180
• PubChem SID: 160987828
• PubChem CID: 66740

CALCULATED PROPERTIES

• Acid pKa: 3.565849
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.014437453
• LogD (pH = 7.4): -1.5981187
• Log P: 0.96392363
• Molar Refractivity: 48.5586 cm^3
• Polarizability: 19.10797 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 260°C
• Hydrophobicity(logP): 1.843

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%