베날락실-M
Benalaxyl-M
기본 정보
- CAS
98243-83-5- 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
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
- 형식 전하
- 0
- 복잡도
- 421
실험 및 물리화학적 성질
Pesticides
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
- LogP
- 3.258 · 3.258 (est)
- EPA
- D-Alanine, N-(2,6-dimethylphenyl)-N-(2-phenylacetyl)-, methyl ester (98243-83-5)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
0.02
OPP
0.0059
OPP
EPA Human Health Benchmarks for Pesticides
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
추가 설명
정의ChEBI: A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the more active R-enantiomer of benalaxyl.
관련 반응
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