2-(1,3-benzothiazol-2-yl)acetic acid

• ChemBase ID: 74697
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: n1c(sc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12)
• InChIKey: ZOAYQTSFMDZTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)acetic acid
• IUPAC Traditional name: 1,3-benzothiazol-2-ylacetic acid
• Synonyms: 2-(Carboxymethyl)-1,3-benzothiazole; (1,3-Benzothiazol-2-yl)acetic acid; 2-BENZOTHIAZOLEACETIC ACID

Database IDs

• CAS Number: 29182-45-4
• MDL Number: MFCD00483536
• PubChem SID: 162039616
• PubChem CID: 4961664

CALCULATED PROPERTIES

• Acid pKa: 4.313564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91097564
• LogD (pH = 7.4): -0.8286814
• Log P: 2.1287649
• Molar Refractivity: 47.9135 cm^3
• Polarizability: 19.82062 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%