2-imino-2,3-dihydro-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 296648
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: c1cc2c(cc1C(=O)O)sc(=N)[nH]2
• Canonical SMILES: OC(=O)c1ccc2c(c1)sc(=N)[nH]2
• 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-imino-2,3-dihydro-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-imino-3H-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-Aminobenzothiazole-6-carboxylic acid; 2-氨基苯丙噻唑-6-羧酸

Database IDs

• CAS Number: 93-85-6
• EC Number: 202-283-8
• MDL Number: MFCD00054180
• PubChem SID: 180682179
• PubChem CID: 66740

CALCULATED PROPERTIES

• Acid pKa: 3.5548456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2357287
• LogD (pH = 7.4): -0.97370046
• Log P: 0.29794633
• Molar Refractivity: 62.4357 cm^3
• Polarizability: 18.723955 Å^3
• Polar Surface Area: 73.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%