2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-4-iodo-6-methylphenol dihydrochloride

• ChemBase ID: 91028
• Molecular Formular: C14H25Cl2IN2O
• Molecular Mass: 435.17157
• Monoisotopic Mass: 434.03886679
• SMILES: N(Cc1c(c(cc(c1)I)C)O)(C)CCCN(C)C.Cl.Cl
• Canonical SMILES: CN(Cc1cc(I)cc(c1O)C)CCCN(C)C.Cl.Cl
• InChI: InChI=1S/C14H23IN2O.2ClH/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3;;/h8-9,18H,5-7,10H2,1-4H3;2*1H
• InChIKey: SXPLHSWEPJPKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-4-iodo-6-methylphenol dihydrochloride
• IUPAC Traditional name: 2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-4-iodo-6-methylphenol dihydrochloride
• Synonyms: 1-(2-Hydroxy-5-iodo-3-methylbenzyl)-1,3,3-trimethylpropanediamine dihydrochloride

Database IDs

• CAS Number: 89815-43-0
• MDL Number: MFCD00040808
• PubChem SID: 162077732
• PubChem CID: 6917833

CALCULATED PROPERTIES

• Acid pKa: 8.500909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1845882
• LogD (pH = 7.4): 0.58898395
• Log P: 1.8252684
• Molar Refractivity: 87.8698 cm^3
• Polarizability: 33.63823 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6460

Radiopharmaceutical precursor