基本情報
- CAS
85-36-9- 標準SMILES
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I- InChIKey
GNOGSFBXBWBTIG-UHFFFAOYSA-N- 分子式
- C9H6I3NO3
- 平均分子量
- 556.86 g/mol
- 単同位体質量
- 556.7482
概要
Acetrizoic acid is an aminobenzoic acid.
名称と識別子
- 優先名称
- Acetrizoic Acid
- IUPAC
- 3-acetamido-2,4,6-triiodobenzoic acid
- 現地名
- アセトリゾン酸
- 英語名
- Acetrizoic acid
- 分子式
- C9H6I3NO3
- 分子量
- 556.86
名称と別名
Acetrizoic acid85-36-9Urokonic acidAcetrizoate3-(Acetylamino)-2,4,6-triiodobenzoic acidBenzoic acid, 3-(acetylamino)-2,4,6-triiodo-DTXSID20225493-acetamido-2,4,6-triiodo-benzoic acidNSC-75868124256BQV7MDTXCID002549Acid, Acetrizoic
名称をさらに表示
アセトリゾン酸3-アセトアミノ-2,4,6-トリヨード安息香酸3-(アセチルアミノ)-2,4,6-トリヨード安息香酸アセトリゾイン酸アセトリゾ酸3-アセチルアミノ-2,4,6-トリヨード安息香酸2,4,6-トリヨード-3-アセチルアミノ安息香酸3-アセトアミド-2,4,6-トリヨード安息香酸urokonicacidAcetrizoic Acid >Acetrizoic acid USP/EP/BPAcetrizoic acid, 10 mM in DMSOAcetrizoic acid,Inhibitor,inhibit
RefChem:5524413-Acetamido-2,4,6-triiodobenzoic acidOpacaronUrokonAcetrizoesaeureACETRIAZOIC ACID2,4,6-TRIIODO-3-ACETAMIDOBENZOIC ACIDMFCD00016495
データベース識別子
- CAS
85-36-9- PubChem CID
- 6806
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 66.4 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 300
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
SolubilitySoluble
物理化学的性質
- 融点
- 280 · 280-280.5 °C (decomp)
- 沸点
- 547.1 · 547.1±50.0 °C(Predicted)
- 比重(密度)
- 2.5688 · 2.5688 (estimate)
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 溶解性
- アルコールに溶け、エーテルと水に溶けにくく、クロロホルムにほとんど溶けず、ベンゼンにほとんど溶けない。
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 1.13 · 1.13±0.10(Predicted)
- 色
- ホワイトパワー
- 水溶解度
- 1.28 g/L · 1.28g/L(25℃)
- CAS データベース
- 85 · 85-36-9(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Acetamido-2,4,6-triiodobenzoic acid(85-36-9)
化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Other Safety InformationIMAP assessments - Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- rtecs
- DG0887000
- 毒性
- LD50 orl-mus: 20 g/kg FRPSAX 18,33,63
- hs_code
- 2924.29.7790
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
化学と産業
薬理情報
ATC Code
V - Various
QV - Various
Protein BindingThe radiographic agents such as acetrizoic acid are carried free in plasma in which less than 5% of the injected dose is protein bound.
Mechanism of Action
Iodine, a big component in acetrizoic acid, is an element with a high atomic density. This property causes attenuation of X-rays within the diagnostic energy spectrum. Thus, acetrizoic acid is a water-soluble and reasonably safe iodinated contrast agent that can be intravenously administered for clinical applications.
Biological Half-LifeWhen water-soluble contrast agents, such as acetrizoic acid, are administered, it is reported a half-life of approximate 4 hours.
Metabolism/MetabolitesThe majority of the administered dose of acetrizoic acid remains unchanged.
MeSH Pharmacological ClassificationSubstances used to allow enhanced visualization of tissues.
Absorption, Distribution and Excretion
After intravenous administration, acetrizoic acid gets largely distributed in the extracellular fluid space. Radiographic agents like acetrizoic agents present variations in the plasma concentration depending on the dose and injection rate. After 5 minutes of administration, about 80% of the administered dose will stay outside of the intravascular compartment. There are some exceptions to the diffusion, such as the brain, neural tissue and testes where the tight junctions do not allow extravascularization.
After intravenous administration, acetrizoic acid is mainly excreted unchanged by the kidney. The elimination pathway is handled by a glomerular filtration and concentration by tubular resorption of water. The excreted dose is of about 83% of the administered dose after 3 hours and of about 100% at 24 hours.
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