{[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(methyl)amine dihydrochloride

• ChemBase ID: 273381
• Molecular Formular: C12H15Cl2N3O2
• Molecular Mass: 304.1724
• Monoisotopic Mass: 303.0541321
• SMILES: n1c(c[nH]c1CNC)c1cc2c(OCO2)cc1.Cl.Cl
• Canonical SMILES: CNCc1[nH]cc(n1)c1ccc2c(c1)OCO2.Cl.Cl
• InChI: InChI=1S/C12H13N3O2.2ClH/c1-13-6-12-14-5-9(15-12)8-2-3-10-11(4-8)17-7-16-10;;/h2-5,13H,6-7H2,1H3,(H,14,15);2*1H
• InChIKey: SIQADYMDEVMRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(methyl)amine dihydrochloride
• IUPAC Traditional name: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(methyl)amine dihydrochloride
• Synonyms: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(methyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD18483332
• PubChem SID: 164329291
• PubChem CID: 53525443

CALCULATED PROPERTIES

• Acid pKa: 12.9560375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4125795
• LogD (pH = 7.4): 0.31780326
• Log P: 1.1426002
• Molar Refractivity: 62.1189 cm^3
• Polarizability: 25.761045 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%