4-(1,3-benzothiazol-2-yl)butanoic acid

• ChemBase ID: 11387
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1c(sc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11NO2S/c13-11(14)7-3-6-10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: DOTLYHUQAIHKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)butanoic acid
• Synonyms: 4-Benzothiazol-2-yl-butyric acid; 4-(benzo[d]thiazol-2-yl)butanoic acid

Database IDs

• CAS Number: 41387-91-1
• MDL Number: MFCD00160099
• PubChem SID: 160974694
• PubChem CID: 829788

CALCULATED PROPERTIES

• Acid pKa: 4.662882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6076161
• LogD (pH = 7.4): -0.16967833
• Log P: 2.5059679
• Molar Refractivity: 57.0637 cm^3
• Polarizability: 23.497236 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%