2-amino-1,3-benzothiazole-5-carboxylic acid

• ChemBase ID: 306570
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1c(sc2c1cc(C(=O)O)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H6N2O2S/c9-8-10-5-3-4(7(11)12)1-2-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
• InChIKey: RPSPJTVLMPMYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-5-carboxylic acid
• Synonyms: 2-amino-1,3-benzothiazole-5-carboxylic acid

Database IDs

• CAS Number: 101084-95-1
• MDL Number: MFCD00160079

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2575945
• LogD (pH = 7.4): -1.7115542
• Log P: 1.0980831
• Molar Refractivity: 48.5586 cm^3
• Polarizability: 19.104918 Å^3
• Polar Surface Area: 76.21 Å^2