4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole hydrochloride

• ChemBase ID: 798487
• Molecular Formular: C14H17ClN2
• Molecular Mass: 248.75118
• Monoisotopic Mass: 248.10802623
• SMILES: Cl.[nH]1cnc(c1)C1(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCC1(Cc2c(C1)cccc2)c1c[nH]cn1.Cl
• InChI: InChI=1S/C14H16N2.ClH/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14;/h3-6,9-10H,2,7-8H2,1H3,(H,15,16);1H
• InChIKey: PCCVCJAQMHDWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-(2-ethyl-1,3-dihydroinden-2-yl)-1H-imidazole hydrochloride
• Synonyms: 4-(2-ethyl-2-indanyl)imidazole hydrochloride

Database IDs

• CAS Number: 104075-48-1

CALCULATED PROPERTIES

• Acid pKa: 14.347341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.617933
• LogD (pH = 7.4): 3.3599055
• Log P: 3.4137504
• Molar Refractivity: 65.2417 cm^3
• Polarizability: 25.000526 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%