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

• ChemBase ID: 273456
• Molecular Formular: C14H19Cl2N3O2
• Molecular Mass: 332.22556
• Monoisotopic Mass: 331.08543222
• SMILES: n1c([nH]cc1c1cc2c(OCO2)cc1)C(N)CCC.Cl.Cl
• Canonical SMILES: CCCC(c1[nH]cc(n1)c1ccc2c(c1)OCO2)N.Cl.Cl
• InChI: InChI=1S/C14H17N3O2.2ClH/c1-2-3-10(15)14-16-7-11(17-14)9-4-5-12-13(6-9)19-8-18-12;;/h4-7,10H,2-3,8,15H2,1H3,(H,16,17);2*1H
• InChIKey: AXPFAGMFNDFWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785477
• PubChem SID: 164329366
• PubChem CID: 53522784

CALCULATED PROPERTIES

• Acid pKa: 12.881692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42777482
• LogD (pH = 7.4): 1.1926401
• Log P: 2.2458751
• Molar Refractivity: 70.9632 cm^3
• Polarizability: 29.448679 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.428

Product Information

• Purity: 95%