베날락실-M

Benalaxyl-M

HCID 176648CAS 98243-83-5
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
InChIKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N
분자식
C20H23NO3
평균 분자량
325.4 g/mol
단동위원소 질량
325.1677936

개요

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.

이름 및 식별자

우선 이름
Benalaxyl-M
IUPAC
methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
현지명
베날락실-M
영어명
Benalaxyl-M
분자식
C20H23NO3
분자량
325.4

이름 및 동의어

Benalaxyl-M98243-83-5KiralaxylD-Benalaxyl(-)-R-BenalaxylBenalaxyl-M [ISO]UNII-K2I4VH4B65IR 6141K2I4VH4B65(-)-BENALAXYLBENALAXYL, (-)-DTXSID0058229
이름 더 보기
베날락실-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.4
극성 표면적
46.6 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
6
무거운 원자 수
24

실험 및 물리화학적 성질

Pesticides · 4건

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Approved

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Benalaxyl-M) -> USDA PDB

물리화학적 성질

저장 조건
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)
주요 응용
농업환경
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

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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%)

독성 정보

RAIS Toxicity Values · 4건

0.02

OPP

0.0059

OPP

EPA Human Health Benchmarks for Pesticides · 6건

Benalaxyl-M

0.02

100

General Population

0.0059

5.01-501

안전 데이터

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

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)

응용 분야

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

상·하류 제품 정보

상류 원료

공급사34 곳

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]

추가 설명

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

관련 반응

1건
반응 기록 만들기

연결된 노트

불러오는 중…