7-iodo-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 3467
• Molecular Formular: C9H10IN
• Molecular Mass: 259.08687
• Monoisotopic Mass: 258.98579733
• SMILES: Ic1ccc2c(c1)CNCC2
• Canonical SMILES: Ic1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: C9H10IN
• Synonyms: 7-Iodo-1,2,3,4-Tetrahydro-Isoquinoline

Database IDs

• PubChem SID: 46506111; 160966906
• PubChem CID: 5288606

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61556405
• LogD (pH = 7.4): 0.695289
• Log P: 2.5004277
• Molar Refractivity: 55.9781 cm^3
• Polarizability: 21.626188 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -3.42
• Solubility (Water): 9.81e-02 g/l

DETAILS

DrugBank - DB03824

Drug information: experimental