기본 정보
- CAS
300-39-0- 표준 SMILES
N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O- InChIKey
NYPYHUZRZVSYKL-ZETCQYMHSA-N- 분자식
- C9H9I2NO3
- 평균 분자량
- 432.98 g/mol
- 단동위원소 질량
- 432.86719
이름 및 식별자
- 우선 이름
- 3',5'-Diiodo-L-tyrosine
- IUPAC
- (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
- 영어명
- 3,5-Diiodo-L-tyrosine dihydrate
- 분자식
- C9H9I2NO3
- 분자량
- 432.98
이름 및 동의어
3,5-Diiodo-L-tyrosine300-39-0L-3,5-DiiodotyrosineL-Diiodotyrosine(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidL-Tyrosine, 3,5-diiodo-Tyrosine, 3,5-diiodo-, L-DTXSID00486803',5'-Diiodo-L-tyrosineCHEBI:15768DTXCID6028606(2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
이름 더 보기
Liothyronine sodium EP Impurity BAGONTANDITYRIN3,5-Diiodo-LIODOGORGOIC ACID
RefChem:1065392206-092-0Diiodotyrosine(S)-2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acidH-Tyr(3,5-I2)-OHMFCD000165423,5-L-Diiodotyrosine3,5-Iodo-L-tyrosine
데이터베이스 식별자
- CAS
300-39-0- PubChem CID
- 9305
- DTXSID
DTXSID0048680- ChEMBL
CHEMBL1236469- ChEBI
CHEBI:15768- UNII
- 6L57Q44ZWW
- EC Number
- 206-092-0
- Nikkaji
- J4.841K
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 83.6 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 227
실험 및 물리화학적 성질
Solubility
0.617 mg/mL at 25 °C
>64.9 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionSolid
Collision Cross Section
159.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；165.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；171.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
물리화학적 성질
- 녹는점
- 200 °C · 200 °C (dec.)(lit.)
- 끓는 점
- 546.5 °C · 546.5°C (rough estimate)
- 밀도
- 2.405 · 2.405±0.06 g/cm3(Predicted)
- 굴절률
- 1.2 ° · 1.2 ° (C=5, 1mol/L HCl)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 수용액(약간 용해됨), DMSO(약간 용해됨)
- 산도 계수 (pKa)
- 2.12 · 2.12(at 25℃)
- 물리적 상태
- 수정 같은
- 색상
- 하얀색
- 수용성
- 약간 용해됨
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (2 of 14) of reports.
Warning
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 14 reports by companies.；There are 3 notifications provided by 12 of 14 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: Active Update: 03-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24532
Other Safety InformationIMAP assessments - L-Tyrosine, 3,5-diiodo-: Environment tier I assessment；IMAP assessments - L-Tyrosine, 3,5-diiodo-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (85.7%)；Eye Irrit. 2 (85.7%)；STOT SE 3 (85.7%)
규제 정보
화학 및 산업
약리 정보
ATC Code
H - Systemic hormonal preparations, excl. sex hormones and insulins；H03 - Thyroid therapy；H03B - Antithyroid preparations；H03BX - Other antithyroid preparations；H03BX01 - Diiodotyrosine
QH - Systemic hormonal preparations, excl. sex hormones and insulin；QH03 - Thyroid therapy；QH03B - Antithyroid preparations；QH03BX - Other antithyroid preparations；QH03BX01 - Diiodotyrosine
Cellular LocationsCytoplasm
Metabolite PathwaysThyroid hormone synthesis；Tyrosine metabolism
용도 및 제조
General Manufacturing InformationL-Tyrosine, 3,5-diiodo-: INACTIVE
응용 분야
개요Diiodotyrosine does not possess pronounced hormonal activity. However, it stops production of thyrotropic hormone by the anterior lobe of the hypophysis, which activates thyroid gland activity.
용도It is used for hyperthyroid forms of endemic and sporadic goiters, diffuse, toxic goiters, and other illnesses accompanied by thyrotoxicity.
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