3-(Methylcarbamoyl)propanoic acid

HCID 292050CAS 56269-39-7

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Grundinformationen

Standard-SMILES: CNC(=O)CCC(=O)O
InChIKey: RGWXLLFCRBVSBL-UHFFFAOYSA-N
Summenformel: C5H9NO3
Durchschnittliche Molmasse: 131,13 g/mol
Monoisotopische Masse: 131,05824315

Namen und Bezeichner

Bevorzugter Name: 3-(Methylcarbamoyl)propanoic acid
IUPAC: 4-(methylamino)-4-oxobutanoic acid
Englischer Name: N-Methylsuccinamic acid
Summenformel: C5H9NO3
Molmasse: 131.13

Namen und Synonyme

3-(Methylcarbamoyl)propanoic acidRefChem:495533625-909-556269-39-7N-Methylsuccinamic acid4-(methylamino)-4-oxobutanoic acidMFCD000205313-(Methylcarbamoyl)-propionic acidsuccinic acid-N-methylimidesuccinic acid monomethylamideSCHEMBL93970SCHEMBL3625178

Weitere Namen anzeigen

TIMTEC-BB SBB007999N-Methylbutyramide acidButanoic acid, 4-(methylamino)-4-oxo-

SCHEMBL5487716BDBM82194DTXSID60971702RGWXLLFCRBVSBL-UHFFFAOYSA-N3-(N-methylcarbamoyl)propanoic acidNSC157659SBB007999STL445168

Datenbank-Bezeichner

CAS: 56269-39-7
PubChem CID: 292050
DTXSID: DTXSID60971702
EC Number: 625-909-5
Nikkaji: J1.187.741I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 121

Physikochemische Eigenschaften

Schmelzpunkt: 107.7 · 107.7-108.2 °C
Siedepunkt: 386.7 · 386.7±25.0 °C(Predicted)
Dichte: 1.174 · 1.174±0.06 g/cm3(Predicted)
pka: 4.75 · 4.75±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 4 reports by companies.；There are 2 notifications provided by 2 of 4 reports by companies with hazard statement code(s).；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.