CAS 881674-06-2 Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate (HCID 66924698)

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Basic information

CAS: 881674-06-2
Standard SMILES: CCOC(=O)c1c[nH]c(-c2ccccc2F)c1
InChIKey: KXQMTNMMOMBDLC-UHFFFAOYSA-N
Molecular formula: C13H12FNO2
Average molar mass: 233.24 g/mol
Monoisotopic mass: 233.08520679

Names & identifiers

Preferred name: Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
IUPAC: ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate
English name: 1H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl ester
Molecular formula: C13H12FNO2
Molecular weight: 233.24

Names & synonyms

Ethyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate881674-06-2T5E449BZ58RefChem:10849671H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl esterMFCD11875840Vonoprazan Impurity 1875-(2-Fluorophenyl)-1H-pyrrole-3-carboxylic acid ethyl esterVonoprazan-066TAK438 Intermediate 8SCHEMBL1156246SCHEMBL30267515

Show more names

TAK438 Impurity 187TAK438 Impurity 172TAK438 Intermediate 81H-Pyrrole-3-carboxylic acid, 5-(2-fluorophenyl)-, ethyl est...

KXQMTNMMOMBDLC-UHFFFAOYSA-NSB18160SY346769DB-124900E72628Ethyl5-(2-fluorophenyl)-1H-pyrrole-3-carboxylateethyl 5-(2-fluorophenyl)-1-h-pyrrole-3-carboxylate5-(2-Fluorophenyl)-1H-pyrrole-3-carboxylic acid ethyl

Database identifiers

CAS: 881674-06-2
PubChem CID: 66924698
UNII: T5E449BZ58

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 272

Physicochemical properties

Boiling point: 424.7 · 424.7±35.0 °C(Predicted)
Density: 1.217 · 1.217±0.06 g/cm3 (20 ºC 760 Torr)
pka: 14.68 · 14.68±0.50(Predicted)
InChI: InChI=1S/C13H12FNO2/c1-2-17-13(16)9-7-12(15-8-9)10-5-3-4-6-11(10)14/h3-8,15H,2H2,1H3
InChIKey: KXQMTNMMOMBDLC-UHFFFAOYSA-N
SMILES: N1C(C2=CC=CC=C2F)=CC(C(OCC)=O)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

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

Chemistry & industry

Applications

UsesEthyl 5-(2-fluorophenyl)-1H-pyrrole-3-carboxylate is a useful research chemical compound is a useful research chemical compound used in the preparation of TAK-438, a potassium competitive acid blocker.