3,4,5-トリメトキシ安息香酸

3,4,5-Trimethoxybenzoic Acid

HCID 8357
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基本情報

CAS
118-41-2
標準SMILES
COc1cc(C(=O)O)cc(OC)c1OC
InChIKey
SJSOFNCYXJUNBT-UHFFFAOYSA-N
分子式
C10H12O5
平均分子量
212.2 g/mol
単同位体質量
212.06847348

概要

3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.

名称と識別子

優先名称
3,4,5-Trimethoxybenzoic Acid
IUPAC
3,4,5-trimethoxybenzoic acid
現地名
3,4,5-トリメトキシ安息香酸
英語名
3,4,5-Trimethoxy benzoic acid
分子式
C10H12O5
分子量
212.2

名称と別名

3,4,5-TRIMETHOXYBENZOIC ACID118-41-2Eudesmic acidGallic acid trimethyl etherTrimethylgallic acidTri-O-methylgallic acidBenzoic acid, 3,4,5-trimethoxy-V5C9H0SC9FNSC-2525DTXSID3059472CHEBI:454991RefChem:90933
名称をさらに表示
3,4,5-トリメトキシ安息香酸ユーデスム酸オイデスミン酸オイデスム酸3,4,5-トリメトキシベンゼンカルボン酸没食子酸トリメチルエーテル3，4，5トリメトキシ安息香酸3,4,5‐トリメトキシ安息香酸トリメチル没食子酸3,4,5-AKOS 213-36AKOS BBS-00003718RARECHEM AL BO 0043
DTXCID3033432204-248-2Veratric acid, 5-methoxy-3,4,5-Trimethoxy Benzoic AcidNSC 2525MFCD000025013,4,5-trimethoxy-benzoic acid5-methoxy-veratric acid

データベース識別子

CAS
118-41-2
PubChem CID
8357
DTXSID
DTXSID3059472
ChEMBL
CHEMBL377172
ChEBI
CHEBI:454991
UNII
V5C9H0SC9F
EC Number
204-248-2
Nikkaji
J38.676F

物性

構造計算による物性

XLogP
1.4
極性表面積
65 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
4
重原子数
15

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point171 - 172 °C
Physical Description · 2 件

Beige or white fine crystalline powder; [Acros Organics MSDS]

Solid

物理化学的性質

融点
168 · 168-171 °C (lit.)
沸点
225 · 225-227 °C/10 mmHg (lit.)
比重(密度)
1.3006 · 1.3006 (rough estimate)
屈折率
1.514 · 1.5140 (estimate)
闪点
225 · 225-226°C/10mm
貯蔵温度
Sealed in dry,Room Temperature

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 39.2% (40 of 102) of reports.

Warning

H315 (59.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 102 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 3,4,5-trimethoxy-

Status: Active Update: 13-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19679

Benzoic acid, 3,4,5-trimethoxy-: 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.

Hazards SummaryAn irritant; [Acros Organics MSDS] See 2-Methoxybenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (59.8%)

安全データ

wgk
1
tsca
TSCA listed
hs_code
29189090
risk_code
36/37/38-20/21/22
化審法
(3)-1627
hazard_code
Xi,Xn

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationBenzoic acid, 3,4,5-trimethoxy-: ACTIVE

応用分野

使用A metabolite of Trimebutine (T795605).

上流・下流製品情報

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

補足説明

定義ChEBI: A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.

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