기본 정보
- CAS
25305-77-5- 표준 SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)cc1- InChIKey
DHAHKSQXIXFZJB-UHFFFAOYSA-O- 분자식
- C27H33N2O7S2+
- 평균 분자량
- 561.7 g/mol
- 단동위원소 질량
- 561.17291874
개요
Patent blue V is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent. It has a role as a dye and an allergen.
이름 및 식별자
- 우선 이름
- Patent Blue
- IUPAC
- [4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
이름 및 동의어
Patent BlueRefChem:10943224-((4-(diethylamino)phenyl)(5-hydroxy-2,4-disulfophenyl)methylidene)-N,N-diethylcyclohexa-2,5-dien-1-iminiumPatent Blue V Carmine Blue VEthanaminium,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, calcium salt (2:1)SCHEMBL122579NSC5010NSC75430DB13967NS00069879
데이터베이스 식별자
- CAS
25305-77-5、3536-49-0- PubChem CID
- 77074
- ChEBI
CHEBI:59601
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 152 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 38
- 형식 전하
- 1
- 복잡도
- 1,100
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
SolubilitySoluble
Boiling PointDecomposes
Dissociation Constants7.63
화학 및 산업
약리 정보
ATC Code
V - Various
QV - Various
Protein BindingPatent blue gets specifically bound to albumin which allows it to travel through the breast lymphatics.
Pharmacodynamics
Administration of patent blue has been reported to cause hypersensitivity reactions in approximately 1% of the patients. It also presents a localized blue coloration which has made patent blue a sensitive and specific option for the detection of micrometastatic cancer in lymph nodes.
Mechanism of Action
The specific binding of patent blue allows it to freely travel in the breast lymphatics and allows staging with a less invasive alternative. Patent blue will form a complex with albumin which will be picked up by regional afferent lymphatics to identify sentinel lymph nodes. A sentinel lymph node is the first lymph node in a chain or group of lymph nodes that cancer is most likely to spread to. The determination of the sentinel lymph node allows the physician to stage cancer by observing if cancer has spread to the near lymph nodes.
Biological Half-LifeThe elimination half-life is of about 24-48 hours.
Metabolism/MetabolitesIn vitro studies have shown that patent blue is not metabolized.
Absorption, Distribution and Excretion
Patent blue is selectively absorbed in the lymphatics. When administered orally, patent blue has a very low absorption and limited systemic availability.
Patent blue is excreted into the urine and bile.The excretion is more significant in the urine which after the administration of patent blue intravenously can even change to a blue coloration. When administered orally, patent blue is excreted unchanged in feces.
This pharmacokinetic parameter has not been studied.
This pharmacokinetic property has nos been fully studied.
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