基本情報
- CAS
16034-77-8- 標準SMILES
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I- InChIKey
GSVQIUGOUKJHRC-UHFFFAOYSA-N- 分子式
- C12H13I3N2O3
- 平均分子量
- 613.96 g/mol
- 単同位体質量
- 613.806
概要
3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid is an aromatic amide.
名称と識別子
- 優先名称
- Iocetamic Acid
- IUPAC
- 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
- 現地名
- ヨーセタム酸
- 英語名
- IOCETAMIC ACID (200 MG)
- 分子式
- C12H13I3N2O3
- 分子量
- 613.96
名称と別名
IOCETAMIC ACIDCholebrine16034-77-8CholimilColebrinaMP-620DTXSID2023149DRC 1201MP 620FA675Q0E3E3-(N-(3-Amino-2,4,6-triiodophenyl)acetamido)-2-methylpropanoic acidN-Acetyl-N-(3-amino-2,4,6-triiodophenyl)-2-methyl-beta-alanine
名称をさらに表示
ヨーセタム酸コレブリン3-[アセチル(3-アミノ-2,4,6-トリヨードフェニル)アミノ]-2-メチルプロピオン酸コリミールイオセタム酸3-[N-(3-アミノ-2,4,6-トリヨードフェニル)アセトアミド]-2-メチルプロパン酸3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acidmp620drc1201iocetamiciocetamicacidIOCETAMIC ACID (200 MG)IOCETAMIC ACID (200 MG) USP/EP/BP
Propanoic acid, 3-(acetyl(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-DTXCID303149N-Acetyl-N-(3-amino-2,4,6-triiodophenl)-2-methyl-beta-alaninebeta-Alanine, N-acetyl-N-(3-amino-2,4,6-triiodophenyl)-2-methyl-N-Acetyl-N-(2,4,6-triiodo-3-aminophenyl)-beta-aminoisobutyric acidN-Acetyl-N-(3-amino-2,4,6-triiodophenyl)-beta-aminoisobutyric acid3-(Acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methylpropanoic acidPropionic acid, 3-(acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methyl-
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 83.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 383
実験および物理化学的性質
OdorODORLESS OR HAS FAINT ACETIC ACID ODOR
Color/FormWHITE TO LIGHT CREAM-COLORED POWDER
Solubility
PRACTICALLY INSOL IN WATER; SOMEWHAT SOL IN ETHER, BENZENE; SLIGHTLY SOL IN ACETONE, CHLOROFORM
SLIGHTLY SOL IN ALCOHOL
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Melting Point
224-225 °C
ALSO REPORTED MP RANGE 191-212 °C; CONSISTS OF 2 ISOMERS HAVING MELTING POINTS 232 °C & 200-201 °C & PKA'S OF 4.25 & 4.0 RESPECTIVELY; THE LOWER MELTING COMPD IS APPROX TWO TIMES AS SOLUBLE
Stability/Shelf LifeUNSTABLE IN LIGHT
物理化学的性質
- 融点
- 224 · 224-225° (NL 6515305); mp range 191-212° (Korver); Consists of 2 isomers having mps 232° and 200-201°
- 沸点
- 658.2 · 658.2±55.0 °C(Predicted)
- 比重(密度)
- 2.2 · 2.2000 (rough estimate)
- 屈折率
- 1.74 · 1.7400 (estimate)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Human Toxicity Excerpts
MEDIA USED FOR GI ROENTGENOGRAPHY & AGENTS ADMIN ORALLY MAY CAUSE NAUSEA, VOMITING, & DIARRHEA. ACUTE TUBULAR NECROSIS HAS BEEN REPORTED TO BE THE CONSEQUENCE OF INGESTION OF CERTAIN GALLBLADDER DYES. /IODINATED CONTRAST MEDIA/
OUT OF 2,200 EXAM WITH IOCETAMIC ACID, 4 CASES OF SEVERE SKIN REACTIONS WERE REPORTED. EVEN THOUGH INCIDENCE OF SKIN REACTIONS WAS 1.8%, ITS SEVERITY INDUCED THE USE OF ANOTHER AGENT FOR ORAL CHOLECYSTOGRAPHY.
ONSET OF ACUTE IODIDE POISONING MAY OCCUR IMMEDIATELY OR SEVERAL HR AFTER ADMIN. ANGIOEDEMA IS OUTSTANDING SYMPTOM, & SWELLING OF LARYNX MAY LEAD TO SUFFOCATION. MULTIPLE CUTANEOUS HEMORRHAGES MAY BE PRESENT. ALSO MANIFESTATIONS OF SERUM-SICKNESS TYPE HYPERSENSITIVITY, SUCH AS FEVER, ARTHRALGIA, LYMPH NODE ENLARGEMENT, & EOSINOPHILIA, MAY APPEAR. THROMBOTIC THROMBOCYTOPENIC PURPURA & FATAL PERIARTERITIS NODOSA ATTRIBUTED TO HYPERSENSITIVITY TO IODIDE HAS BEEN DESCRIBED. /IODINE PREPN/
THE FIRST CASE OF SEVERE THROMBOCYTOPENIA OCCURRED IN AN ADULT MALE AFTER INGESTION OF A WIDELY USED CHOLECYSTOGRAPHIC MEDIUM, IOCETAMIC ACID.
安全データ
- 毒性
- LD50 in rats (g/kg): 7.1 orally; 0.70 i.v. (Janbroers)
化学と産業
薬理情報
ATC Code
V - Various
QV - Various
Metabolism/Metabolites...CONJUGATED WITH GLUCURONIC ACID IN LIVER...
Absorption, Distribution and Excretion...RAPIDLY ABSORBED FOLLOWING ORAL ADMIN, CONJUGATED WITH GLUCURONIC ACID IN LIVER, SECRETED INTO BILE AS RADIOPAQUE GLUCURONIDE, & CONCN IN THE FUNCTIONING GALL BLADDER.
用途と製造
UsesMEDICATION
Methods of Manufacturing
M-NITROANILINE IS HEATED WITH METHACRYLIC ACID & RESULTING N-(3-NITROPHENYL)-2-METHYL-BETA-ALANINE IS N-ACETYLATED WITH A MIXT OF ACETIC ANHYDRIDE & ACETIC ACID. AFTER REDUCING NO2 TO NH2 WITH AID OF RANEY NICKEL, IODINATION IS EFFECTED WITH NAICL2.
General Manufacturing InformationNETHERLAND PATENT APPLS 6,515,305; 6,607,275 (BOTH 1967 TO DAGRA), CA 67, 108422M (1967); 69, 10263B (1968); KORVER, REC TRAV CHIM 87, 308 (1968).
応用分野
使用Diagnostic aid (radiopaque medium).
上流・下流製品情報
上流原料
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