2-(2-Bromophenyl)pyrrolidine
Basic information
- CAS
129540-24-5- Standard SMILES
Brc1ccccc1C1CCCN1- InChIKey
BSLGMIVYENBFFY-UHFFFAOYSA-N- Molecular formula
- C10H12BrN
- Average molar mass
- 226.11 g/mol
- Monoisotopic mass
- 225.01531
Names & identifiers
- Preferred name
- 2-(2-Bromophenyl)pyrrolidine
- IUPAC
- 2-(2-bromophenyl)pyrrolidine
- English name
- 2-(2-Bromophenyl)pyrrolidine
- Molecular formula
- C10H12BrN
- Molecular weight
- 226.11
Names & synonyms
2-(2-bromophenyl)pyrrolidine129540-24-52-(2-Bromophenyl)-pyrrolidinePyrrolidine, 2-(2-bromophenyl)-MFCD02663433Pyrrolidine,2-(2-bromophenyl)-Oprea1_780665SCHEMBL457960SCHEMBL29747213DTXSID00391203BSLGMIVYENBFFY-UHFFFAOYSA-NAKOS000154033
Show more names
2-(2-BroMophenyl)pyrrolidine 97%2-(2-bromophenyl)-Pyrrolidine (in HCl form)
AKOS016343550CS-W021379FS-2955SY034541EN300-99989F077330
Database identifiers
- CAS
129540-24-5- PubChem CID
- 3299348
- DTXSID
DTXSID00391203
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 274 ℃ · 274℃
- Density
- 1.369 · 1.369
- Flash point
- 120 ℃ · 120℃
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 9.45 · 9.45±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C10H12BrN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
- InChIKey
- BSLGMIVYENBFFY-UHFFFAOYSA-N
- SMILES
- N1CCCC1C1=CC=CC=C1Br
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Applications
Description2-(2-Bromophenyl)pyrrolidine is a drug that has been studied for its effects on cyclophilins, which are involved in the regulation of cell division. The crystal structure of 2-bromopyrrolidine has been determined by x-ray crystallography and computational simulations. The distal phenyl group of the molecule binds to the active site of cyclophilin A, and this binding prevents ATP from binding, leading to inhibition of cell division. This compound also inhibits cyclophilin B and D. 2-(2-Bromophenyl)pyrrolidine is a member of the family of drugs called pyrazolopyrimidines that target cyclophilins for treatment of cancer and inflammatory diseases.
Uses2-(2-Bromophenyl)pyrrolidine acts as a reagent in the preparation of pyrroloisoquinolinone derivatives which are potential antidepressants.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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