1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 122551
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: c1(nc2c(s1)cccc2)CC1(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H15NO2S/c16-13(17)14(7-3-4-8-14)9-12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6H,3-4,7-9H2,(H,16,17)
• InChIKey: MXXBBESUIKQPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(benzo[d]thiazol-2-ylmethyl)cyclopentanecarboxylic acid; 1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06655314
• PubChem SID: 162216904
• PubChem CID: 2545746

CALCULATED PROPERTIES

• Acid pKa: 4.6731153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6971397
• LogD (pH = 7.4): 0.919639
• Log P: 3.5858111
• Molar Refractivity: 68.938 cm^3
• Polarizability: 28.291733 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%