Methyl N-(2,6-dimethylphenyl)-DL-alaninate

HCID 94555

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Basic information

CAS: 52888-49-0
Standard SMILES: COC(=O)C(C)Nc1c(C)cccc1C
InChIKey: NEOYGRJJOGVQPO-UHFFFAOYSA-N
Molecular formula: C12H17NO2
Average molar mass: 207.27 g/mol
Monoisotopic mass: 207.12592879

Names & identifiers

Preferred name: Methyl N-(2,6-dimethylphenyl)-DL-alaninate
IUPAC: methyl 2-(2,6-dimethylanilino)propanoate
English name: methyl N-(2,6-dimethylphenyl)-DL-alaninate
Molecular formula: C12H17NO2
Molecular weight: 207.27

Names & synonyms

Methyl N-(2,6-dimethylphenyl)-DL-alaninateEINECS 258-237-2RefChem:817901258-237-252888-49-0Methyl 2-((2,6-dimethylphenyl)amino)propanoatemethyl 2-(2,6-dimethylanilino)propanoatemethyl 2-[(2,6-dimethylphenyl)amino]propanoatemethyl (2,6-dimethylphenyl)alaninateMFCD00474548methyl n-(2,6-dimethylphenyl)alaninateN-(2,6-Dimethylphenyl)alaninemethylester

Show more names

(±)-N-(2,6-Dimethyphenyl)alanine methylN-(2,6-DIMETHYLPHENYL)ALANINEETHYL ESTERAlanine, N-(2,6-dimethylphenyl)-, methyl ester

Methyl2-((2,6-dimethylphenyl)amino)propanoate2-(2,6-Dimethylanilino)propionic acid methyl esterSCHEMBL8039768alpha-(2,6-dimethylanilino)-propionic acid methyl esterDTXSID00967346AKOS016008156N-(2,6-Dimethylphenyl)-DL-alanine methylST50977307

Database identifiers

CAS: 52888-49-0
PubChem CID: 94555
DTXSID: DTXSID00967346
EC Number: 258-237-2
Nikkaji: J855.350E

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 208

Physicochemical properties

Boiling point: 98 · 98-100 °C(Press: 4 Torr)
Density: 1.063 · 1.063±0.06 g/cm3(Predicted)
vapor pressure: 0.177 Pa · 0.177Pa at 25℃
storage temp.: 2 · 2-8°C
solubility: Dichloromethane
form: Oil
pka: 2.95 · 2.95±0.50(Predicted)
color: Yellow
Water Solubility: 208.1 mg/L · 208.1mg/L at 25℃
LogP: 2.68 at · 2.68 at 25℃
Symbol(GHS): 9 · GHS09
Hazard statements: 411 · H411
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

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 66 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.