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

• ChemBase ID: 122552
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(nc2c(s1)cccc2)CC1(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17NO2S/c17-14(18)15(8-4-1-5-9-15)10-13-16-11-6-2-3-7-12(11)19-13/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
• InChIKey: VZNVKRYUHBRZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339179
• PubChem SID: 162216905
• PubChem CID: 7130621

CALCULATED PROPERTIES

• Acid pKa: 4.7435765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.202689
• LogD (pH = 7.4): 1.425944
• Log P: 4.03038
• Molar Refractivity: 73.539 cm^3
• Polarizability: 30.132967 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%