Methyl 4-methylaminobenzoate

HCID 140375CAS 18358-63-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CNc1ccc(C(=O)OC)cc1
InChIKey: LLAMGYUWYUMHCH-UHFFFAOYSA-N
Summenformel: C9H11NO2
Durchschnittliche Molmasse: 165,19 g/mol
Monoisotopische Masse: 165,07897859

Namen und Bezeichner

Bevorzugter Name: Methyl 4-methylaminobenzoate
IUPAC: methyl 4-(methylamino)benzoate
Englischer Name: Methyl 4-methylaminobenzoate
Summenformel: C9H11NO2
Molmasse: 165.19

Namen und Synonyme

Methyl 4-methylaminobenzoateBenzoic acid, 4-(methylamino)-, methyl esterMethyl 4(methylamino)benzoatep-Aminobenzoic acid di-methyl derivativeDTXSID40171445NSC 109525NSC 117658RefChem:157632DTXCID4093936LLAMGYUWYUMHCH-UHFFFAOYSA-Nmethyl 4-(methylamino)benzoate18358-63-9

Weitere Namen anzeigen

Vitamin D2 Impurity 3Methyl p-(methylamino)benzoateMethyl-(4-MerthylaMino)benzoateMETHYL 4-(N-METHYLAMINO)BENZOATEMethyl p-(N-methylamino)benzoateMethyl 4-methylaminobenzoate ,98%

MFCD00017198methyl 4-methylaninobenzoateSCHEMBL697023METHYL-4-METHYLAMINOBENZOATENSC-109525NSC-117658SY109318Dabigatran impurity 86

Datenbank-Bezeichner

CAS: 18358-63-9
PubChem CID: 140375
DTXSID: DTXSID40171445
UNII: MC36499G7G
EC Number: 888-919-0
Nikkaji: J578.932J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-96°C
Siedepunkt: 277.5 · 277.5±23.0 °C(Predicted)
Dichte: 1.125 · 1.125±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.26 · 2.26±0.12(Predicted)
Farbe: White to Light Brown
Wasserlöslichkeit: It is slightly soluble in water. (1.2 g/L) (25°C insoluble in hexane.
BRN: 2803327 · 2803327
InChI: InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3
InChIKey: LLAMGYUWYUMHCH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(NC)C=C1
CAS Datenbank: 18358 · 18358-63-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

hs_code: 2916310090
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 4-(Methylamino)benzoate is used as a reagent in the synthesis of sulfonamide-containing N-hydroxyindole-2-carboxylates as inhibitors of human lactate dehydrogenase-isoform 5. Also used in the preparation of hyaluronic acid-methotrexate conjugates as antiarthritic and antiinflammatory agents.This compound is suitable for lactate dehydrogenase (LDH) related research.