ベナラキシル-M

Benalaxyl-M

HCID 176648CAS 98243-83-5
部分構造検索類似構造を探す

基本情報

標準SMILES
COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
InChIKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N
分子式
C20H23NO3
平均分子量
325.4 g/mol
単同位体質量
325.1677936

概要

Benalaxyl-M is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It is an enantiomer of a (S)-benalaxyl.

名称と識別子

優先名称
Benalaxyl-M
IUPAC
methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
現地名
ベナラキシル-M
英語名
Benalaxyl-M
分子式
C20H23NO3
分子量
325.4

名称と別名

Benalaxyl-M98243-83-5KiralaxylD-Benalaxyl(-)-R-BenalaxylBenalaxyl-M [ISO]UNII-K2I4VH4B65IR 6141K2I4VH4B65(-)-BENALAXYLBENALAXYL, (-)-DTXSID0058229
名称をさらに表示
ベナラキシル-M(R)-ベナラキシルN-(2,6-ジメチルフェニル)-N-(2-フェニルアセチル)-D-アラニンメチル(2R)-2-[(2,6-ジメチルフェニル)(フェニルアセチル)アミノ]プロピオン酸メチルR-(-)-ベナラキシルキララキシルメチル (2R)-2-[N-(2,6-ジメチルフェニル)-2-フェニルアセトアミド]プロパノアートベナラキシルM(R)-BenalaxylJingbenshuanglingC10442000 Benalaxyl-MBenalaxyl-M 100 μg/ml Acetonitrile(S)-methyl 2-(N-(2,6-dimethylphenyl)-2-phenylacetamido)proN-(2,6-Dimethylphenyl)-N-(phenylacetyl)-D-alanine methyl ester(R)-Methyl 2-(N-(2,6-diMethylphenyl)-2-phenylacetaMido)propanoate
CHEBI:82779N-(2,6-DIMETHYLPHENYL)-N-(2-PHENYLACETYL)-D-ALANINE METHYL ESTERIR-6141methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninateD-Alanine, N-(2,6-dimethylphenyl)-N-(2-phenylacetyl)-, methyl esterRefChem:116942DTXCID3031997619-330-7

データベース識別子

CAS
98243-83-5
PubChem CID
176648
DTXSID
DTXSID0058229
ChEBI
CHEBI:82779
UNII
K2I4VH4B65
EC Number
619-330-7
Nikkaji
J259.943K

物性

構造計算による物性

XLogP
3.4
極性表面積
46.6 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
6
重原子数
24

実験および物理化学的性質

Pesticides · 4 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Benalaxyl-M) -> USDA PDB

物理化学的性質

貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature
Henry's Law Constant
4.3 · 4.3×103 mol/(m3Pa) at 25℃, Maniere et al. (2011)
主な用途
農業環境
InChI
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1
InChIKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N
SMILES
C(OC)(=O)[C@@H](C)N(C1=C(C)C=CC=C1C)C(CC1=CC=CC=C1)=O

安全と法規制

GHS分類

GHS Classification · 3 件

H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Commission Regulation (EU) No 188/2011

Benalaxyl-M is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

Dossier complete 03/35/EC, Reg. (EU) 2018/155, Reg. (EU) 2020/2007, Reg. (EU) 2025/99, Reg. (EU) No 1175/2013

Hazard Classes and CategoriesAquatic Chronic 2 (100%)

毒性情報

RAIS Toxicity Values · 4 件

0.02

OPP

0.0059

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Benalaxyl-M

0.02

100

General Population

0.0059

5.01-501

安全データ

wgk
2
ridadr
UN3077 9/PG 3
risk_code
51/53
hazard_code
N
safety_code
61
Hazard Classifications
Aquatic Chronic 2

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)

応用分野

使用(R)-Benalaxyl is the R-enantiomer of Benalaxyl (B131900) an acylamino acid fungicide.

上流・下流製品情報

サプライヤー34 社

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海皓竹医药科技有限公司18912729622 · [email protected]
Syntechem Co.,Ltd[email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

補足説明

定義ChEBI: A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl.

関連反応

1 件
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