(2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
Basic information
- CAS
1049978-43-9- Standard SMILES
O=C([O-])[C@@H]1C[C@@H](Cc2ccc(Br)cc2)C[NH2+]1- InChIKey
KBZRUYGFVGXOBD-KOLCDFICSA-N- Molecular formula
- C12H14BrNO2
- Average molar mass
- 284.15 g/mol
- Monoisotopic mass
- 283.02079
Names & identifiers
- Preferred name
- (2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
- IUPAC
- (2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidin-1-ium-2-carboxylate
- English name
- (2S,4R)-4-(4-broMobenzyl)pyrrolidine-2-carboxylic acid
- Molecular formula
- C12H14BrNO2
- Molecular weight
- 284.15
Names & synonyms
4-[(4-bromophenyl)methyl]-L-ProlineL-Proline, 4-[(4-bromophenyl)methyl]-, (4R)-(2S,4R)-4-(4-broMobenzyl)pyrrolidine-2-carboxylic acid(2S,4R)-4-(4-Bromobenzyl)pyrrolidine-2-carboxylic acid - [B89164]
Database identifiers
- CAS
1049978-43-9- PubChem CID
- 7145693
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- storage temp.
- Store at room temperature
- Appearance
- Off-white to light brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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