5-(1,3-benzothiazol-2-yl)pentanoic acid

• ChemBase ID: 14138
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: n1c(sc2c1cccc2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C12H13NO2S/c14-12(15)8-4-3-7-11-13-9-5-1-2-6-10(9)16-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)
• InChIKey: HHBVTXVPGVQCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)pentanoic acid
• Synonyms: 5-Benzothiazol-2-yl-pentanoic acid; 5-(1,3-benzothiazol-2-yl)pentanoic acid

Database IDs

• CAS Number: 21224-20-4
• MDL Number: MFCD00449561
• PubChem SID: 160977445
• PubChem CID: 1971493

CALCULATED PROPERTIES

• Acid pKa: 4.7489266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1089861
• LogD (pH = 7.4): 0.33465913
• Log P: 2.8367112
• Molar Refractivity: 61.6647 cm^3
• Polarizability: 25.253525 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%