Basic information
- CAS
98243-83-5- Standard SMILES
COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C- InChIKey
CJPQIRJHIZUAQP-MRXNPFEDSA-N- Molecular formula
- C20H23NO3
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.1677936
Overview
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.
Names & identifiers
- Preferred name
- Benalaxyl-M
- IUPAC
- methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
- English name
- Benalaxyl-M
- Molecular formula
- C20H23NO3
- Molecular weight
- 325.4
Names & synonyms
Benalaxyl-M98243-83-5KiralaxylD-Benalaxyl(-)-R-BenalaxylBenalaxyl-M [ISO]UNII-K2I4VH4B65IR 6141K2I4VH4B65(-)-BENALAXYLBENALAXYL, (-)-DTXSID0058229
Show more names
(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
Database identifiers
- CAS
98243-83-5- PubChem CID
- 176648
- DTXSID
DTXSID0058229- ChEBI
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Environmental transformation -> Pesticides (parent, predecessor)
Pesticide (Benalaxyl-M) -> USDA PDB
Physicochemical properties
- storage temp.
- 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)
- Major Application
- agricultureenvironmental
- 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)
- FDA UNII
- 2 I4VH4B65 · K2I4VH4B65
- EPA Substance Registry System
- D-Alanine, N-(2,6-dimethylphenyl)-N-(2-phenylacetyl)-, methyl ester (98243-83-5)
Safety & regulation
GHS classification
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.
Hazard information
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%)
Toxicology
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
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- ridadr
- UN3077 9/PG 3
- risk_code
- 51/53
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)
Applications
DescriptionBenalaxyl-M is a fungicide that is widely used. It has a moderate aqueous solubility and is quite volatile. Based on its chemical properties it would not be expected to leach to groundwater. It is moderately persistent in soil systems but may be persistent in water. It is moderately toxic to mammals, birds, most aquatic organisms, honeybees and earthworms.
Uses(R)-Benalaxyl is the R-enantiomer of Benalaxyl (B131900) an acylamino acid fungicide.
Upstream & downstream products
Upstream raw materials
Suppliers34 total
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]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
1 records
Compound notes
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