기본 정보
- CAS
16034-77-8- 표준 SMILES
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I- InChIKey
GSVQIUGOUKJHRC-UHFFFAOYSA-N- 분자식
- C12H13I3N2O3
- 평균 분자량
- 613.96 g/mol
- 단동위원소 질량
- 613.806
개요
3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid is an aromatic amide.
이름 및 식별자
- 우선 이름
- Iocetamic Acid
- IUPAC
- 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
- 영어명
- IOCETAMIC ACID (200 MG)
- 분자식
- C12H13I3N2O3
- 분자량
- 613.96
이름 및 동의어
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
이름 더 보기
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-
데이터베이스 식별자
- CAS
16034-77-8- PubChem CID
- 27648
- DTXSID
DTXSID2023149
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 83.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 383
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- 224 · 224-225° (NL 6515305); mp range 191-212° (Korver); Consists of 2 isomers having mps 232° and 200-201°
- 끓는 점
- 658.2 · 658.2±55.0 °C(Predicted)
- 밀도
- 2.2 · 2.2000 (rough estimate)
- 굴절률
- 1.74 · 1.7400 (estimate)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
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.
안전 데이터
- 독성
- LD50 in rats (g/kg): 7.1 orally; 0.70 i.v. (Janbroers)
화학 및 산업
약리 정보
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.
용도 및 제조
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).
응용 분야
용도Diagnostic aid (radiopaque medium).
상·하류 제품 정보
상류 원료
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…