2-(adamantan-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 113399
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: c1(C23CC4CC(C3)CC(C2)C4)nc2c([nH]1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H20N2/c1-2-4-15-14(3-1)18-16(19-15)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H,18,19)
• InChIKey: VZJQLKDAEBGCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(adamantan-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-Adamantyl)-1H-benzimidazole; 2-((3r,5r,7r)-adamantan-1-yl)-1H-benzo[d]imidazole

Database IDs

• PubChem SID: 162106899
• PubChem CID: 64189

CALCULATED PROPERTIES

• Acid pKa: 12.245826
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4946363
• LogD (pH = 7.4): 3.9733963
• Log P: 3.9856908
• Molar Refractivity: 75.1538 cm^3
• Polarizability: 30.853489 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.739

Product Information

• Purity: 95+%