Basic information
- CAS
1949-45-7- Standard SMILES
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I- InChIKey
GGGDNPWHMNJRFN-UHFFFAOYSA-N- Molecular formula
- C12H11I3N2O4
- Average molar mass
- 627.94 g/mol
- Monoisotopic mass
- 627.7853
Overview
Metrizoic acid is a monocarboxylic acid. It has a role as a radioopaque medium.
Names & identifiers
- Preferred name
- Metrizoic Acid
- IUPAC
- 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
- English name
- Metrizoic acid
- Molecular formula
- C12H11I3N2O4
- Molecular weight
- 627.94
Names & synonyms
Metrizoic acid1949-45-7MetrizoateAcide metrizoiqueAcidum metrizoicumCM1N99QR1MBenzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-V08AA023-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acidDTXSID6023311CHEBI:348473-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
Show more names
MetrizoicTriosil-280MetrizoicAcid>Metrizoic acid USP/EP/BPMethyl pantothyronine acid3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)3,5-DiacetaMido-N-Methyl-2,4,6-triiodobenzoic Acid3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid
3-(Acetylamino)-5-(acetyl(methyl)amino)-2,4,6-triiodobenzoic acid3-acetamido-5-(acetyl(methyl)amino)-2,4,6-triiodobenzoic acidRefChem:64447DTXCID603311217-761-13-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acidMetrizoic Acid [JAN]MFCD00867964
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Physicochemical properties
- Melting point
- 281 · 281-282°
- Boiling point
- 678.8 · 678.8±55.0 °C(Predicted)
- Density
- 2.314 · 2.3140 (estimate)
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- DMSO
- form
- Solid
- pka
- 0.82 · 0.82±0.10(Predicted)
- color
- White
- Merck
- 14 · 14,6156
- CAS DataBase Reference
- 1949 · 1949-45-7(CAS DataBase Reference)
- FDA UNII
- 1 N99QR1M · CM1N99QR1M
- ATC code
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Other Safety InformationIMAP assessments - Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- rtecs
- DG0887300
- hs_code
- 2924.29.7790
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
Mechanism of ActionThe mechanism of action of metrizoic acid is as an X-Ray contrast activity.
FDA Pharmacological Classification
CM1N99QR1M
METRIZOIC ACID
Established Pharmacologic Class [EPC] - Radiographic Contrast Agent
Mechanisms of Action [MoA] - X-Ray Contrast Activity
Metrizoic acid is a Radiographic Contrast Agent. The mechanism of action of metrizoic acid is as a X-Ray Contrast Activity.
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Applications
UsesDiagnosis aid (radiopaque medium).
Upstream & downstream products
Upstream raw materials
Suppliers41 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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