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Carbimazole

HCID 31072
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
22232-54-8
표준 SMILES
CCOC(=O)n1ccn(C)c1=S
InChIKey
CFOYWRHIYXMDOT-UHFFFAOYSA-N
분자식
C7H10N2O2S
평균 분자량
186.23 g/mol
단동위원소 질량
186.04629874

개요

Carbimazole is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a member of 1,3-dihydroimidazole-2-thiones and a carbamate ester.

이름 및 식별자

우선 이름
Carbimazole
IUPAC
ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
영어명
Carbimazole
분자식
C7H10N2O2S
분자량
186.23

이름 및 동의어

Carbimazole22232-54-8AthyromazoleCarbimazolCarbethoxymethimazoleCarbinazoleCarbimazolumEthyl 3-methyl-2-thioimidazoline-1-carboxylateCarbimazol henningDTXSID9022736NSC-758966CHEBI:617099
이름 더 보기
Ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylateCG1NUPL2TyrazolBasolestNeomercazole
8KQ660G60Gethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo, ethyl esterDTXCID902736CarbimazoloNeo-mercazole 5Neo-mercazole 20RefChem:54713

데이터베이스 식별자

CAS
22232-54-8
PubChem CID
31072
DTXSID
DTXSID9022736
ChEMBL
CHEMBL508102
ChEBI
CHEBI:617099
UNII
8KQ660G60G
EC Number
244-854-4
Nikkaji
J11.419G

물성

구조 계산 물성

XLogP
0.7
극성 표면적
64.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
12
형식 전하
0
복잡도
240

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals

LogP0.4
Solubility3.14e+00 g/L
Human Drugs · 2건

Breast Feeding; Lactation; Milk, Human; Antithyroid Agents; Thionamides

Thyroid hormones and antithyroid medicines

Animal DrugsPharmaceuticals -> Animal Drugs -> Approved in Taiwan
Melting Point123.5 °C
Physical DescriptionSolid
Collision Cross Section · 3건

148.0 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9022736]

143.69 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

134.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
124 °C · 124°C

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Danger

H302 (18.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H360D: May damage the unborn child [Danger Reproductive toxicity]

유해성 정보

Regulatory InformationCarbimazole: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester: Environment tier I assessment
Hazard Classes and Categories · 2건

Acute Tox. 4 (18.6%)

Reproductive toxicity - category 1B

독성 정보

Drug Induced Liver Injury · 4건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

CARBIMAZOLE

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

화학 및 산업

약리 정보

ATC Code · 2건

H - Systemic hormonal preparations, excl. sex hormones and insulins

QH - Systemic hormonal preparations, excl. sex hormones and insulin

Protein Binding85%
PharmacodynamicsCarbimazole is a carbethoxy derivative of methimazole. Its antithyroid action is due to its conversion to methimazole after absorption. It is used to treat hyperthyroidism and thyrotoxicosis.
Mechanism of Action · 1건

Carbimazole is an aitithyroid agent that decreases the uptake and concentration of inorganic iodine by thyroid, it also reduces the formation of di-iodotyrosine and thyroxine. Once converted to its active form of methimazole, it prevents the thyroid peroxidase enzyme from coupling and iodinating the tyrosine residues on thyroglobulin, hence reducing the production of the thyroid hormones T3 and T4.

MeSH Pharmacological ClassificationAgents that are used to treat hyperthyroidism by reducing the excessive production of thyroid hormones.
Cellular LocationsMembrane

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >250
Use ClassificationPharmaceuticals -> Animal Drugs -> Approved in Taiwan

응용 분야

용도Carbimazole, a prodrug of Methimazole (M260300), is used in the treatment of hyperthyroidism.

상·하류 제품 정보

상류 원료

관련 반응

0건
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현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
끓는 점
240.4 · 240.4±23.0 °C(Predicted)
밀도
1.29 · 1.2900 (rough estimate)
굴절률
1.54 · 1.5400 (estimate)
저장 조건
Sealed in dry,Room Temperature
용해도
5 mg/mL, · DMSO: 용해성5mg/mL, 투명(가온)
물리적 상태
가루
산도 계수 (pKa)
-1.7 · -1.70±0.20(Predicted)
색상
흰색에서 베이지색
수용성
물, 에탄올, 클로로포름, 아세톤에 용해됩니다. 물에 잘 녹습니다.
Merck
14 · 14,1798
BRN
144339 · 144339
InChI
1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
InChIKey
CFOYWRHIYXMDOT-UHFFFAOYSA-N
SMILES
S=[c]1[n](cc[n]1C(=O)OCC)C
NIST
Carbimazole(22232-54-8)

화학적 성질

White Solid

wgk
3
rtecs
NJ2441000
ridadr
3335
HS 번호
2933.29.9000
risk_code
22-36-43
safety_code
22-36/37/39
스토리지 클래스
11 - Combustible Solids
메틸아민
클로로포름산에틸
2-메르캅토이미다졸
클로로아세탈
싸이오사이안산 칼륨
(2,2-디에톡시에틸)메틸아민
피리딘

공급사100 곳

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추가 설명

정의ChEBI: A member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism.