4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-ol

• ChemBase ID: 118549
• Molecular Formular: C14H16INO3
• Molecular Mass: 373.18621
• Monoisotopic Mass: 373.01749138
• SMILES: c12c(c(nc(c1I)O)CCC)cc(c(c2)OC)OC
• Canonical SMILES: CCCc1nc(O)c(c2c1cc(OC)c(c2)OC)I
• InChI: InChI=1S/C14H16INO3/c1-4-5-10-8-6-11(18-2)12(19-3)7-9(8)13(15)14(17)16-10/h6-7H,4-5H2,1-3H3,(H,16,17)
• InChIKey: HVGNXGHVMHBRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-ol
• IUPAC Traditional name: 4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-ol
• Synonyms: 4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-ol

Database IDs

• MDL Number: MFCD21092028
• PubChem SID: 162098086
• PubChem CID: 52903808

CALCULATED PROPERTIES

• Acid pKa: 10.726856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9260151
• LogD (pH = 7.4): 3.9258168
• Log P: 3.926019
• Molar Refractivity: 82.754 cm^3
• Polarizability: 33.10424 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.08874

Product Information

• Purity: 95+%