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

• ChemBase ID: 271790
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: n1c(sc2c1cc(cc2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C10H8ClNO2S/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: UMBLVHSXXWQLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271869
• PubChem SID: 164327700
• PubChem CID: 7131995

CALCULATED PROPERTIES

• Acid pKa: 4.2466207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3868574
• LogD (pH = 7.4): -0.33852556
• Log P: 2.665444
• Molar Refractivity: 57.2675 cm^3
• Polarizability: 23.563484 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.581

Product Information

• Purity: 95%