1-cyclohexyl-2-(thiophen-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 24845
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: c1(nc2c(n1C1CCCCC1)ccc(C(=O)O)c2)c1sccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1cccs1
• InChI: InChI=1S/C18H18N2O2S/c21-18(22)12-8-9-15-14(11-12)19-17(16-7-4-10-23-16)20(15)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,21,22)
• InChIKey: RGWUXXSYHHASOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-(thiophen-2-yl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-2-(thiophen-2-yl)-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Cyclohexyl-2-thien-2-yl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971816
• PubChem SID: 160988152
• PubChem CID: 491103

CALCULATED PROPERTIES

• Acid pKa: 3.9623861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0346963
• LogD (pH = 7.4): 1.4789339
• Log P: 4.2823086
• Molar Refractivity: 100.1271 cm^3
• Polarizability: 36.146706 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false