1-[4-(3-methoxyphenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 258676
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: n1c([nH]cc1c1cc(OC)ccc1)C(N)C.Cl.Cl
• Canonical SMILES: COc1cccc(c1)c1c[nH]c(n1)C(N)C.Cl.Cl
• InChI: InChI=1S/C12H15N3O.2ClH/c1-8(13)12-14-7-11(15-12)9-4-3-5-10(6-9)16-2;;/h3-8H,13H2,1-2H3,(H,14,15);2*1H
• InChIKey: JZCAVEXNQIKMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxyphenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(3-methoxyphenyl)-1H-imidazol-2-yl]ethanamine dihydrochloride
• Synonyms: 1-[4-(3-methoxyphenyl)-1H-imidazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD11857853
• PubChem SID: 164314586
• PubChem CID: 43810795

CALCULATED PROPERTIES

• Acid pKa: 12.800314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1450367
• LogD (pH = 7.4): 0.49180546
• Log P: 1.4978794
• Molar Refractivity: 62.5345 cm^3
• Polarizability: 25.848927 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%