2-amino-1,3-benzothiazole-7-carboxylic acid

• ChemBase ID: 68352
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: s1c(nc2c1c(ccc2)C(=O)O)N
• Canonical SMILES: Nc1nc2c(s1)c(ccc2)C(=O)O
• InChI: InChI=1S/C8H6N2O2S/c9-8-10-5-3-1-2-4(7(11)12)6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
• InChIKey: VTUAYVWUPOHGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-7-carboxylic acid
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-7-carboxylic acid
• Synonyms: 2-Aminobenzo[d]thiazole-7-carboxylic acid

Database IDs

• CAS Number: 71224-95-8
• MDL Number: MFCD13195418
• PubChem SID: 162034083
• PubChem CID: 20285590

CALCULATED PROPERTIES

• Acid pKa: 2.4575129
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8980165
• LogD (pH = 7.4): -1.8552142
• Log P: 0.7214966
• Molar Refractivity: 48.5586 cm^3
• Polarizability: 19.111708 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%