CAS 5264-35-7 2-Methoxy-1-Pyrroline (HCID 353443)

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Basic information

CAS: 5264-35-7
Standard SMILES: COC1=NCCC1
InChIKey: QYGNDKJRRNVSEC-UHFFFAOYSA-N
Molecular formula: C5H9NO
Average molar mass: 99.13 g/mol
Monoisotopic mass: 99.06841391

Names & identifiers

Preferred name: 2-Methoxy-1-Pyrroline
IUPAC: 5-methoxy-3,4-dihydro-2H-pyrrole
English name: 5-Methoxy-3,4-dihydro-2H-pyrrole
Molecular formula: C5H9NO
Molecular weight: 99.13

Names & synonyms

2-Methoxy-1-pyrrolineRefChem:474151671-815-25-methoxy-3,4-dihydro-2H-pyrrole5264-35-72H-Pyrrole, 3,4-dihydro-5-methoxy-MFCD01821272O-methylbutyrolactimNSC601819DTXSID90326564AKOS000269287NSC-601819

Show more names

3,4-dihydro-5-methoxy-2H-Pyrrolec-C4H6N(2-OCH3)2-methoxypyrroleAKOS BBS-00007016Tipiracil Impurity 16Piracetam EP Impurity 54,5-Dihydro-2-methoxy-3H-pyrrole

O11464F1905-7237Z1476417342-Methoxy-1-pyrroline stabilized with Potassium hydroxide2-methoxy-4,5-dihydro-3H-pyrrole2-Methoxy-1-pyrrolidineFT-0645438FT-0747173

Database identifiers

CAS: 5264-35-7
PubChem CID: 353443
DTXSID: DTXSID90326564
EC Number: 671-815-2
Nikkaji: J877.149I

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 21.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 88.1

Physicochemical properties

Boiling point: 118 · 118-121 °C
Density: 1.05 · 1.05±0.1 g/cm3(Predicted)
refractive index: 1.4375 · 1.4375
storage temp.: 2 · 2-8°C
pka: 6.29 · 6.29±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C5H9NO/c1-7-5-3-2-4-6-5/h2-4H2,1H3
InChIKey: QYGNDKJRRNVSEC-UHFFFAOYSA-N
SMILES: N1=C(OC)CCC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (33.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (33.3%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-Methoxy-1-pyrroline acts as a reagent in the design and preparation of dihydroindolones and dihydroindolizinones as orally available MEK inhibitors with potent in vivo antitumor efficacy. Synthesis and anti-HSV activity of methylenedioxy mappicine ketone analogs against herpes viruses.