1-cycloheptyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 113410
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(cnc2c1ccc(C(=O)O)c2)C1CCCCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2C1CCCCCC1
• InChI: InChI=1S/C15H18N2O2/c18-15(19)11-7-8-14-13(9-11)16-10-17(14)12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,18,19)
• InChIKey: RRDSXPQGOFYKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-cycloheptyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-cycloheptyl-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03830163
• PubChem SID: 162097851
• PubChem CID: 3236987

CALCULATED PROPERTIES

• Acid pKa: 2.3250306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1036603
• LogD (pH = 7.4): 0.769631
• Log P: 2.2556803
• Molar Refractivity: 72.7366 cm^3
• Polarizability: 29.053228 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.813

Product Information

• Purity: 95+%