4-アミノ安息香酸ブチル
Butyl 4-aminobenzoate
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基本情報
- CAS
94-25-7- 標準SMILES
CCCCOC(=O)c1ccc(N)cc1- InChIKey
IUWVALYLNVXWKX-UHFFFAOYSA-N- 分子式
- C11H15NO2
- 平均分子量
- 193.24 g/mol
- 単同位体質量
- 193.11027872
概要
N-butyl-p-aminobenzoate is a yellow powder. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- Butyl 4-aminobenzoate
- IUPAC
- butyl 4-aminobenzoate
- 現地名
- 4-アミノ安息香酸ブチル
- 英語名
- Butyl 4-aminobenzoate
- 分子式
- C11H15NO2
- 分子量
- 193.24
名称と別名
Butyl 4-aminobenzoatebutamben94-25-7ButesineButoformButyl aminobenzoateButylcainePlanoformScuroformScuroforme4-(Butoxycarbonyl)anilineButyl keloform
名称をさらに表示
4-アミノ安息香酸ブチルブタンベンブトホルム4-アミノベンゼンカルボン酸ブチルブチルp-アミノベンゾアートブテシンブタムベンp-アミノ安息香酸ブチル4アミノ安息香酸ブチル4-アミノ安息香酸ブチル ≥98.0% (NT)4-アミノ安息香酸N-ブチル4-アミノ安息香酸n-ブチル, 99%butylaminobenzoateButesinButseinBUTOFORMEBUTAMBERO
Benzoic acid, 4-amino-, butyl esterN-Butyl p-aminobenzoatep-Aminobenzoic acid butyl ester4-Aminobenzoic acid butyl esterButyl PABADTXSID7022417NSC-128464EFW857872Q
データベース識別子
- CAS
94-25-7- PubChem CID
- 2482
- DTXSID
DTXSID7022417- ChEMBL
CHEMBL127516- ChEBI
CHEBI:3231- UNII
- EFW857872Q
- EC Number
- 202-317-1
- Nikkaji
- J4.698A
物性
構造計算による物性補完中
- XLogP
- 2.9
- 極性表面積
- 52.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 5
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 174
実験および物理化学的性質
Chemical ClassesOther Uses -> Sunscreens
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesFusion temperature
LogP
log Kow= 2.87
3.05
OdorOdorless
TasteTasteless
Color/Form
Crystals from alc
White powder
White, amorphous powder
Solubility
Insoluble (NTP, 1992)
1 g dissolves in about 7 liters water
Sol in dil acids, alc, chloroform, ether, and fatty oils.
Soluble in dilute acids, alcohol, chloroform, ether, and fatty oils.
Soluble in thanol, ethyl ether, and benzene.
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
343 to 345 °F at 8 mmHg (NTP, 1992)
173-174 °C @ 8 mm Hg
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationBenzoic acid, 4-amino-, butyl ester: 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 - Benzoic acid, 4-amino-, butyl ester: Human health tier I assessment
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Fire PotentialCombustible when exposed to heat or flame.
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include sensitivity dermatitis, nausea, vomiting and methemoglobinemia.
Hazards SummaryMay cause tissue necrosis after injection, possible due to precipitation of crystals; [HSDB] May cause methemoglobinemia and skin sensitization; [CAMEO] An irritant; May cause skin sensitization; [MSDSonline]
FDA Requirements
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
化学と産業
薬理情報
Protein BindingAs all other local anesthetics, it is thought that butamben will be highly bound to plasma proteins, mainly to alpha-1-acid glycoprotein.
Pharmacodynamics
Butamben has been shown to selectively inhibit dorsal root pain signal transmission for periods of months when administered as epidural suspensions. The effect of butamben is not related to any significant loss of motor function which indicates that it targets specifically the pain-sensing C fibers of the dorsal root. When administered topically, butamben produced anesthesia by accumulating in the nerve cell membrane causing it to expand and lose its ability to depolarize and blocking the impulse transmission.
Mechanism of Action
Butamben acts by inhibiting the voltage-gated calcium channels in dorsal root ganglion neurons. The modification in this channels is thought to cause a disturbance of the channel kinetics acceleration. It is reported as well that butamben is an inhibitor of the sodium channels and a delayed rectifier of potassium currents. All the effects of butamben are performed in the root ganglion neurons which suggests that the related anesthetic effect may be caused by the reduced electrical excitability.
...ACTION IS TO INTERFERE WITH INITIATION & TRANSMISSION OF NERVE IMPULSE. PRESENT THEORY HOLDS THAT LOCAL ANESTHETICS PREVENT DEPOLARIZATION OF NERVE MEMBRANE &, HENCE, PROPAGATION OF IMPULSE. ...THOUGHT TO BE DUE TO INTERFERENCE WITH MUTUAL EXCHANGE OF SODIUM & POTASSIUM IONS ACROSS MEMBRANE. /LOCAL ANESTHETICS/
Biological Half-LifeThe effective half-life of unencapsulated butamben is registered to be of 90 minutes. Some efforts were made to prepare D, L-lactic acid capsules which increased the half-life of butamben to even 400 hours.
Metabolism/MetabolitesThe metabolic pathway of butamben follows the same pattern of other local anesthetics and it is driven mainly by the hydrolysis via cholinesterase for the formation of inert metabolites.
MeSH Pharmacological Classification
Drugs that block nerve conduction when applied locally to nerve tissue in appropriate concentrations. They act on any part of the nervous system and on every type of nerve fiber. In contact with a nerve trunk, these anesthetics can cause both sensory and motor paralysis in the innervated area. Their action is completely reversible. (From Gilman AG, et. al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed) Nearly all local anesthetics act by reducing the tendency of voltage-dependent sodium channels to activate.
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