Basic information
- CAS
135416-43-2- Standard SMILES
COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C- InChIKey
SIIICDNNMDMWCI-YJNKXOJESA-N- Molecular formula
- C16H20INO2
- Average molar mass
- 385.24 g/mol
- Monoisotopic mass
- 385.05387688
Overview
Iometopane is an organic molecular entity.
Names & identifiers
- Preferred name
- Iometopane
- IUPAC
- methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
- English name
- Caindexname:8-azabicyclo[3.2.1]octane-2-carboxylic
- Molecular formula
- C16H20INO2
- Molecular weight
- 385.24
Names & synonyms
Iometopanebeta-CIT2beta-Carbomethoxy-3beta-(4-iodophenyl)tropaneRTI 4229-984H1Z7121WSRTI552-Carbomethoxy-3-(4-iodophenyl)tropane3-(4-Iodophenyl)tropane-2-carboxylic acid methyl ester8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1R-(exo,exo))-RefChem:923520135416-43-2METHYL (1R,2S,3S,5S)-3-(4-IODOPHENYL)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE
Show more names
-CIT8-AZABICYCLO[3.2.1] OCTANE-2-CARBOXYLICCaindexname:8-azabicyclo[3.2.1]octane-2-carboxylic(1R,5S)-2β-Methoxycarbonyl-3β-(4-iodophenyl)tropane(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-IODOPHENYL)TROPANE(()-2-beta-Carbomethoxy-3-beta-(4-iodophenyl)tropane(-)-2-beta-Carbomethoxy-3-beta-(4-iodophenyl)tropane135416-43-2(1β,5β)-3β-(4-Iodophenyl)tropane-2β-carboxylic acid methyl ester(1R,5S)-3β-(4-Iodophenyl)tropane-2β-carboxylic acid methyl ester(1R,2S,3S,5S)-3-(4-Iodophenyl)tropane-2-carboxylic acid methyl ester
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Boiling point
- 405.3 · 405.3±45.0 °C(Predicted)
- Density
- 1.493 · 1.493±0.06 g/cm3(Predicted)
- pka
- 9.86 · 9.86±0.60(Predicted)
- FDA UNII
- 4 H1Z7121WS · 4H1Z7121WS
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that are used in medicine as sources of radiation for radiotherapy and for diagnostic purposes. They have numerous uses in research and industry. (Martindale, The Extra Pharmacopoeia, 30th ed, p1161)
Suppliers8 total
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Related reactions
5 records
Compound notes
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