Basic information
- CAS
69778-83-2- Standard SMILES
COC1=CC(=O)NC1- InChIKey
TXKQBYYDTLOLHA-UHFFFAOYSA-N- Molecular formula
- C5H7NO2
- Average molar mass
- 113.11 g/mol
- Monoisotopic mass
- 113.04767847
Names & identifiers
- Preferred name
- 4-methoxy-2,5-dihydro-1H-pyrrol-2-one
- IUPAC
- 3-methoxy-1,2-dihydropyrrol-5-one
- English name
- 4-METHOXY-3-PYRROLIN-2-ONE
- Molecular formula
- C5H7NO2
- Molecular weight
- 113.11
Names & synonyms
4-METHOXY-2,5-DIHYDRO-1H-PYRROL-2-ONERefChem:524514624-640-069778-83-24-Methoxy-3-pyrrolin-2-one4-Methoxy-1H-pyrrol-2(5H)-one4-Methoxy-1,5-dihydro-2H-pyrrol-2-one3-methoxy-1,2-dihydropyrrol-5-oneMFCD000715642H-Pyrrol-2-one, 1,5-dihydro-4-methoxy-1,5-Dihydro-4-methoxy-2H-pyrrol-2-one1-Cyclohexylpiperazine; 4-Cyclohexylpiperazine; N-Cyclohexylpiperazine
Show more names
4-Methoxy-3-pyrolin-2-one4-Methoxy-3-pyrrolin-2-one,99%4-METHOXY-3-PYRROLIN-2-ONE 99%4-METHOXY-1,5-DIHYDROPYRROL-2-ONE1,5-DIHYDRO-4-METHOXY-2H-PYRROL-2-ON1H-2-Pyrrolone, 4-methoxy-2,5-dihydro
SCHEMBL145648SCHEMBL993549CHEMBL2147272DTXSID10341673GEO-01727AKOS000813752AB02829CS-W005299
Database identifiers
- CAS
69778-83-2- PubChem CID
- 574769
- DTXSID
DTXSID10341673- ChEMBL
CHEMBL2147272- EC Number
- 624-640-0
- Nikkaji
- J461.221C
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- 129 · 129-132 °C(lit.)
- Boiling point
- 349.6 · 349.6±42.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13.13 · 13.13±0.40(Predicted)
- Appearance
- Light yellow to brown Solid
- BRN
- 1524505 · 1524505
- CAS DataBase Reference
- 69778 · 69778-83-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 44 reports by companies from 4 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methoxy-3-pyrrolin-2-one is a useful reagent for double-strand DNA cleavage by copper prodigiosin.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
29 records
Compound notes
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