CAS 5733-86-8 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid (HCID 99024)

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Basic information

CAS: 5733-86-8
Standard SMILES: O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N
Molecular formula: C12H13NO3
Average molar mass: 219.24 g/mol
Monoisotopic mass: 219.08954328

Names & identifiers

Preferred name: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
IUPAC: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
English name: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
Molecular formula: C12H13NO3
Molecular weight: 219.24

Names & synonyms

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acidRefChem:429978692-365-35733-86-81-benzyl-5-oxopyrrolidine-3-carboxylic acid1-benzyl-5-oxo-3-pyrrolidinecarboxylic acidMFCD000857495-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-Enamine_004282Oprea1_439103MLS000062741

Show more names

AKOS BB-9373AURORA 17719BUTTPARK 17\07-15IFLAB-BB F1799-0573TIMTEC-BB SBB011410OTAVA-BB BB70186111761-Benzyl-5-oxopyrrolidine...1-Benzyl-4-carboxy-2-pyrrolidone1-Benzyl-4-carboxy-2-pyrrolidinone1-benzyl-5-oxy-3-pyrolidinemacetic acid

SCHEMBL19023583-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-NSC165809STK069586EN300-04425F1799-0573Web 21245-oxo-1-benzylpyrrolidine-3-carboxylic acid

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 284

Physicochemical properties

Melting point: 142 to · 142.0 to 146.0 °C
Boiling point: 471.3 · 471.3±45.0 °C(Predicted)
Density: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.51 · 4.51±0.20(Predicted)
color: White to Almost white
CAS DataBase Reference: 5733 · 5733-86-8(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H320
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Hazard Codes: Xi
RTECS: 686500 · UY0686500
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.