Basic information
- CAS
161466-39-3- Standard SMILES
CCOC(=O)CCCCCCc1c(I)cc(I)c(N)c1I- InChIKey
LZRSTVREZNQBLF-UHFFFAOYSA-N- Molecular formula
- C15H20I3NO2
- Average molar mass
- 627.04 g/mol
- Monoisotopic mass
- 626.8628
Names & identifiers
- Preferred name
- Ethyl 7-(3-amino-2,4,6-triiodophenyl)-heptanoate
- IUPAC
- ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
- English name
- 3-AMino-2,4,6-triiodobenzeneheptanoic Acid Ethyl Ester
- Molecular formula
- C15H20I3NO2
- Molecular weight
- 627.04
Names & synonyms
161466-39-3RefChem:595976Ethyl 7-(3-amino-2,4,6-triiodophenyl)-heptanoate630-888-0ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate3-Amino-2,4,6-triiodobenzeneheptanoic Acid Ethyl Esterstarbld0008584SCHEMBL19379585AKOS024422598DB-315093Ethyl 3-amino-2,4,6-triiodobenzeneheptanoateBenzeneheptanoic acid, 3-amino-2,4,6-triiodo-, ethyl ester
Show more names
7-(3-AMINO-2,4,6-TRIIODO-PHENYL)-HEPTANOIC ACID ETHYL ESTER
Database identifiers
- CAS
161466-39-3- PubChem CID
- 4611331
- EC Number
- 630-888-0
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Boiling point
- 529.7 · 529.7±50.0 °C(Predicted)
- Density
- 2.024 · 2.024±0.06 g/cm3(Predicted)
- pka
- -0.23 · -0.23±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses3-Amino-2,4,6-triiodobenzeneheptanoic Acid Ethyl Ester is used to synthesize polyiodinated triglyceride analogs as potential computed tomography imaging agents for the liver.
Suppliers4 total
上海陶素生化科技有限公司021-33632979 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…