5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile
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Basic information
- CAS
1240948-77-9- Standard SMILES
N#Cc1c[nH]c(-c2ccccc2F)c1- InChIKey
ZDEFHFJZEDEKJO-UHFFFAOYSA-N- Molecular formula
- C11H7FN2
- Average molar mass
- 186.18 g/mol
- Monoisotopic mass
- 186.05932644
Names & identifiers
- Preferred name
- 5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile
- IUPAC
- 5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile
- English name
- 5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile
- Molecular formula
- C11H7FN2
- Molecular weight
- 186.19
Names & synonyms
5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile1240948-77-9EC 809-912-0RefChem:101609809-912-0MFCD246192471H-Pyrrole-3-carbonitrile, 5-(2-fluorophenyl)-Vonoprazan Impurity HSCHEMBL193719DTXSID101255372AKOS0272542105-(2-Fluorophenyl)pyrrole-3-carbonitrile
Show more names
Vonoprazan-4Vonoprazan-027TAK438 Impurity 19VonoprazanImpurity74Vonolazan impurity 4Vonoprazan Impuirty 64Vonoprazan Impurity 06VonoprazanstartingmaterialVonoprazan Fumarate impurity BVoronozan initiator 1 impurity J
AMY36876F9ET9H97EFVonoprazan Fumarate Impurity 2SCHEMBL15935953SCHEMBL29519961FF88901SB62089AC-37231
Database identifiers
- CAS
1240948-77-9- PubChem CID
- 46908592
- DTXSID
DTXSID101255372- UNII
- F9ET9H97EF
- EC Number
- 809-912-0
- Nikkaji
- J2.662.739G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 364.7 · 364.7±32.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13.87 · 13.87±0.50(Predicted)
- form
- Solid
- Appearance
- Light yellow to brown Solid
- Dielectric constant
- 5.5 · 5.5(22.0℃)
- InChI
- InChI=1S/C11H7FN2/c12-10-4-2-1-3-9(10)11-5-8(6-13)7-14-11/h1-5,7,14H
- InChIKey
- ZDEFHFJZEDEKJO-UHFFFAOYSA-N
- SMILES
- N1C(C2=CC=CC=C2F)=CC(C#N)=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 02-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10526
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Description5-(2-fluorophenyl)-1H-pyrrole-3-carbonitrile is an important pharmaceutical intermediate component for the preparation of vonorasan fumarate, vonoprazan key intermediate, and vorexanol fumarate intermediate.
Uses5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile is an impurity of Vonoprazan (V767010) a novel potassium-competitive acid blocker for the treatment of acid-related diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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