1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 268940
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(nc2c(s1)cccc2)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H14N2O2S/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)
• InChIKey: RSOHLDYQGWVCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01569454
• PubChem SID: 164324850
• PubChem CID: 16789829

CALCULATED PROPERTIES

• Acid pKa: 4.6691036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0777874
• LogD (pH = 7.4): 0.3015739
• Log P: 2.9788764
• Molar Refractivity: 69.4125 cm^3
• Polarizability: 27.584404 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%