6-[(1,3-benzothiazol-2-yl)amino]hexanoic acid

• ChemBase ID: 250551
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc2c(s1)cccc2)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H16N2O2S/c16-12(17)8-2-1-5-9-14-13-15-10-6-3-4-7-11(10)18-13/h3-4,6-7H,1-2,5,8-9H2,(H,14,15)(H,16,17)
• InChIKey: BRMMFCVJUTXQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1,3-benzothiazol-2-yl)amino]hexanoic acid
• IUPAC Traditional name: 6-(1,3-benzothiazol-2-ylamino)hexanoic acid
• Synonyms: 6-(1,3-benzothiazol-2-ylamino)hexanoic acid

Database IDs

• MDL Number: MFCD07352234
• PubChem SID: 164306461
• PubChem CID: 7131231

CALCULATED PROPERTIES

• Acid pKa: 5.0198236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5229938
• LogD (pH = 7.4): 0.77776474
• Log P: 3.0149183
• Molar Refractivity: 71.5368 cm^3
• Polarizability: 28.308292 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.326

Product Information

• Purity: 95%