トリメブチン

トリメブチン · 3,4,5-トリメトキシ安息香酸2-ジメチルアミノ-2-フェニルブチル · 3,4,5-トリメトキシ安息香酸2-(ジメチルアミノ)-2-フェニルブチル · トリメブチン BASE · 3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER · Mebutin · TRIMEBUTIN · TRIMEBUTINE

https://huagongshe.com/ja/chemical/5573

識別子と物理属性

CAS No.	39133-31-8
分子式	C22H29NO5
平均分子量	387.5 g/mol
単同位体質量	387.20457303 g/mol
SMILES	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey	LORDFXWUHHSAQU-UHFFFAOYSA-N
PubChem CID	5573
ChEMBL	CHEMBL190044
ChEBI	CHEBI:94458
EC No.	254-309-2
DTXSID	DTXSID4023707
現地名	トリメブチン

化学・物理的性質

XLogP	4
極性表面積	57.2
水素結合供与体数	0
水素結合受容体数	6
回転可能結合数	10
重原子数	28
形式電荷	0
複雑度	466
溶解度	Insolubleクロロホルム（微量）、酢酸エチル（微量）、メタノール（微量）10g/L
融点	78-8278-80°C
Collision Cross Section	191.12 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]177.75 Å² [M+H-H2O]+ [CCS Type: TW197.43 Å² [M+H]+ [CCS Type: TW193.19 Å² [M+K]+ [CCS Type: TW
沸点	513.42°C (rough estimate)
密度	1.1998 (rough estimate)
屈折率	1.5614 (estimate)
貯蔵条件	2-8°C
外観・状態	Solid
pKa（酸解離定数）	7.29±0.50(Predicted)
色	ホワイトからオフホワイト
Merck	14,9699
主な用途	法医学と毒物学医薬品（低分子化合物）獣医
InChI	1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
InChIKey	LORDFXWUHHSAQU-UHFFFAOYSA-N
SMILES	CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2
CAS データベース	39133-31-8(CAS DataBase Reference)

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 61.5% (8 of 13) of all reports.WarningH302 (23.1%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (30.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (30.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]H413 (15.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 8 of 13 reports by companies.There are 4 notifications provided by 5 of 13 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.
規制情報	Chemical: Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl esterStatus: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25765
Hazard Classes and Categories	Acute Tox. 4 (23.1%)Acute Tox. 4 (30.8%)Aquatic Chronic 4 (15.4%)
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)TrimebutineDILI PositiveDOI:10.1016/j.drudis.2019.09.022
水環境危害等級（WGK）	3
税関コード	2922.19.0900
貯蔵分類	11 - Combustible Solids

用途

オピオイド作動薬消化管運動調整

使用

Trimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain.