ブメタニド

ブメタナイド · 3-ブチルアミノ-4-フェノキシ-5-スルファモイル安息香酸 · ブメックス · リクシル · 3-(アミノスルホニル)-5-(ブチルアミノ)-4-フェノキシ安息香酸 · ブフェノックス · ブメタニド · ルネトロン

識別子と物理属性

CAS No.	28395-03-1
分子式	C17H20N2O5S
平均分子量	364.4 g/mol
単同位体質量	364.10929292 g/mol
SMILES	CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey	MAEIEVLCKWDQJH-UHFFFAOYSA-N
PubChem CID	2471
ChEMBL	CHEMBL1072
ChEBI	CHEBI:3213
EC No.	249-004-6
DTXSID	DTXSID5022699
現地名	ブメタニド

化学・物理的性質

XLogP	2.8
極性表面積	127
水素結合供与体数	3
水素結合受容体数	7
回転可能結合数	8
重原子数	25
形式電荷	0
複雑度	528
LogP（分配係数）	2.6
溶解度	>20 mg/mL (in base)2.57e-02 g/L>54.7 [ug/mL] (The mean of the results at pH 7.4)水にほとんど溶けず、アセトン、エタノールに溶け、ジクロロメタンに溶けにくい。アルカリ金属水酸化物の希薄溶液に溶けます。エタノール (10 mg/ml)、DMSO (25 mg/ml)、アセトン、ベンゼン、メタノール、プロピレングリコール、水 (<1 mg/ml) に可溶。
融点	230-231230 - 231 °C230-2310C
Physical Description	Solid
Dissociation Constants	3.833.6
Collision Cross Section	185.1 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]195.27 Å² [M+K]+ [CCS Type: TW168.69 Å² [M+H-H2O]+ [CCS Type: TW193.48 Å² [M+Na]+ [CCS Type: TW
沸点	571.2±60.0 °C(Predicted)
密度	1.2812 (rough estimate)
屈折率	1.6510 (estimate)
貯蔵条件	2-8°C
外観・状態	Solid
pKa（酸解離定数）	pK1 3.6, pK2 7.7(at 25℃)
色	白色～淡黄色
主な用途	医薬品（低分子化合物）
InChI	InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKey	MAEIEVLCKWDQJH-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(NCCCC)=C(OC2=CC=CC=C2)C(S(N)(=O)=O)=C1
CAS データベース	28395-03-1(CAS DataBase Reference)
EPAの化学物質情報	Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy- (28395-03-1)

化学的特性

Crystalline Solid

安全性と法規制

GHS 分類	WarningH315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H361d (25%): Suspected of damaging the unborn child [Warning Reproductive toxicity]P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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.
その他の安全情報	IMAP assessments - Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-: Human health tier I assessmentIMAP assessments - Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-: Environment tier I assessment
Hazard Classes and Categories	Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)STOT SE 3 (75%)Repr. 2 (25%)
有害作用	The most common adverse events associated with bumetanide include hyperuricemia (characteristic of all loop diuretics), hypochloremia, hypokalemia, azotemia, and hyponatremia. Other less common adverse effects include hyperglycemia, increased serum creatinine, muscle weakness, and hearing impairment. Rare but significant or potentially life-threatening adverse reactions include hypotension (including orthostatic hypotension), encephalopathy (in instances of pre-existing hepatic disease), and renal failure. All loop diuretics exhibit potent diuresis capabilities, and excessive amounts can lead to significant diuresis with fluid and electrolyte lossclose medical supervision is necessary when administering these agents.
毒性の概要	Extensive or too frequent dosage can lead to acute volume and electrolyte depletion, low circulatory volume with a possibility of vascular thrombosis, and embolism. Symptoms such as weakness, mental confusion, anorexia, lethargy, vomiting, and cramps may occur because of electrolyte depletion. Treatment is with the adequate replacement of fluids and electrolytes, such as adding potassium supplements or potassium-sparing diuretics in case of potassium depletion. Asymptomatic hyperuricemia and slight reversible elevations of BUN and creatinine may also occur, particularly associated with dehydration or patients with renal insufficiency. Bumetanide has shown an increase in urinary calcium with resultant hypocalcemia. Similarly, hypomagnesemia should be measured periodically.

用途

使用

Bumetanide is a diuretic.