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

• ChemBase ID: 11386
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: n1c(sc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
• InChIKey: WHNQTHDJEZTVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)propanoic acid
• Synonyms: 3-Benzothiazol-2-yl-propionic acid; 2-(2-Carboxyethyl)-1,3-benzothiazole; 3-(1,3-Benzothiazol-2-yl)propanoic acid; 3-(benzo[d]thiazol-2-yl)propanoic acid

Database IDs

• CAS Number: 29198-86-5
• MDL Number: MFCD01764690
• PubChem SID: 160974693
• PubChem CID: 770976

CALCULATED PROPERTIES

• Acid pKa: 4.5526943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0644771
• LogD (pH = 7.4): -0.7080519
• Log P: 2.0613992
• Molar Refractivity: 52.4627 cm^3
• Polarizability: 21.658165 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C; 97 - 99°C
• Hydrophobicity(logP): 1.841

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%