CAS 56269-39-7 3-(Methylcarbamoyl)propanoic acid (HCID 292050)

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Basic information

CAS: 56269-39-7
Standard SMILES: CNC(=O)CCC(=O)O
InChIKey: RGWXLLFCRBVSBL-UHFFFAOYSA-N
Molecular formula: C5H9NO3
Average molar mass: 131.13 g/mol
Monoisotopic mass: 131.05824315

Names & identifiers

Preferred name: 3-(Methylcarbamoyl)propanoic acid
IUPAC: 4-(methylamino)-4-oxobutanoic acid
English name: N-Methylsuccinamic acid
Molecular formula: C5H9NO3
Molecular weight: 131.13

Names & synonyms

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

Show more names

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

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 107.7 · 107.7-108.2 °C
Boiling point: 386.7 · 386.7±25.0 °C(Predicted)
Density: 1.174 · 1.174±0.06 g/cm3(Predicted)
pka: 4.75 · 4.75±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P