基本情報
- CAS
25305-77-5- 標準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- 分子式
- C27H33N2O7S2+
- 平均分子量
- 561.7 g/mol
- 単同位体質量
- 561.17291874
概要
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.
名称と識別子
- 優先名称
- Patent Blue
- IUPAC
- [4-[[4-(diethylamino)phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
名称と別名
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
データベース識別子
- CAS
25305-77-5、3536-49-0- PubChem CID
- 77074
- ChEBI
CHEBI:59601
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 152 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 8
- 回転可能結合数
- 9
- 重原子数
- 38
- 形式電荷
- 1
- 複雑度
- 1,100
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
SolubilitySoluble
Boiling PointDecomposes
Dissociation Constants7.63
化学と産業
薬理情報
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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