3-(5-bromo-1,3-benzothiazol-2-yl)propanoic acid

• ChemBase ID: 284589
• Molecular Formular: C10H8BrNO2S
• Molecular Mass: 286.14502
• Monoisotopic Mass: 284.9459115
• SMILES: n1c(sc2c1cc(cc2)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: CLEOVZOLABRGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1,3-benzothiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-bromo-1,3-benzothiazol-2-yl)propanoic acid
• Synonyms: 3-(5-bromo-1,3-benzothiazol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD11636379
• PubChem SID: 180670120
• PubChem CID: 22730562

CALCULATED PROPERTIES

• Acid pKa: 3.736616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.054363
• LogD (pH = 7.4): -0.46547836
• Log P: 2.8301518
• Molar Refractivity: 60.0855 cm^3
• Polarizability: 24.516918 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%